1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane

C127H185F10N3O4S — CID 158563667

IUPAC1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane
SMILESC.CC(C)(C)c1cc(F)cc(C(C)(F)F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1ncc(C(C)(F)F)s1.CC(F)(F)Oc1cccc(C(C)(C)C)c1.CCOc1cccc(C(C)(C)C)c1.CCOc1ccnc(C(C)(C)C)c1.CCc1cccc(C(C)C)c1.Cc1ccnc(C(C)(C)C)c1
InChIInChI=1S/C13H20O.2C13H20.C12H15F3.C12H16F2O.C12H18O.C11H13F3.C11H17NO.C11H16.C10H15N.C8H11F2NS.CH4/c1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;2*1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-11(2,3)8-5-9(12(4,14)15)7-10(13)6-8;1-11(2,3)9-6-5-7-10(8-9)15-12(4,13)14;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-5-13-9-6-7-12-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-8-5-6-11-9(7-8)10(2,3)4;1-5(2)7-11-4-6(12-7)8(3,9)10;/h6-10H,1-5H3;2*6-10H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;4-7H,1-3H3;6-8H,5H2,1-4H3;5-9H,4H2,1-3H3;5-7H,1-4H3;4-5H,1-3H3;1H4
InChIKeyHREWDMGGRBLSCM-UHFFFAOYSA-N
MW2039.94 g/mol
LogP40.43
Rot. Bonds15

About 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane

1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane (PubChem CID 158563667) has the molecular formula C127H185F10N3O4S and a molecular weight of 2039.94 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane.

Molecular Properties

Compound Name1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane
PubChem CID158563667
Molecular FormulaC127H185F10N3O4S
Molecular Weight2039.94 g/mol
Exact Mass2038.39
IUPAC Name1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane
SMILESC.CC(C)(C)c1cc(F)cc(C(C)(F)F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1ncc(C(C)(F)F)s1.CC(F)(F)Oc1cccc(C(C)(C)C)c1.CCOc1cccc(C(C)(C)C)c1.CCOc1ccnc(C(C)(C)C)c1.CCc1cccc(C(C)C)c1.Cc1ccnc(C(C)(C)C)c1
InChIInChI=1S/C13H20O.2C13H20.C12H15F3.C12H16F2O.C12H18O.C11H13F3.C11H17NO.C11H16.C10H15N.C8H11F2NS.CH4/c1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;2*1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-11(2,3)8-5-9(12(4,14)15)7-10(13)6-8;1-11(2,3)9-6-5-7-10(8-9)15-12(4,13)14;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-5-13-9-6-7-12-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-8-5-6-11-9(7-8)10(2,3)4;1-5(2)7-11-4-6(12-7)8(3,9)10;/h6-10H,1-5H3;2*6-10H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;4-7H,1-3H3;6-8H,5H2,1-4H3;5-9H,4H2,1-3H3;5-7H,1-4H3;4-5H,1-3H3;1H4
InChIKeyHREWDMGGRBLSCM-UHFFFAOYSA-N
XLogP40.43
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002039.94
LogP ≤ 540.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-Ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole
CID 143147297
2-[[2-[2-[1-(2,2-Dimethylpropyl)piperidin-4-yl]phenoxy]-3-pyridinyl]methyl]-5-phenyl-4-(trifluoromethyl)-1,3-thiazole
CID 147265980
1-Tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;2-tert-butyl-5-(1,1-difluoroethyl)-1,3-thiazole;1-tert-butyl-3-ethylbenzene;2-tert-butyl-4-methylpyridine;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;1,3-ditert-butylbenzene;methane
CID 157167380
3-[3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenoxy]-N,N,2,2-tetramethylpropan-1-amine
CID 157630816
CID 157636625
CID 157636625
1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;4-[(2S)-3-methylbutan-2-yl]benzonitrile;2-[(2S)-3-methylbutan-2-yl]pyridine;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane
CID 158773597
2-[[2-(2-Tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole
CID 159311824
1-Tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane
CID 159338339
2-[[2-(2-Tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
CID 159483558
2-(Difluoromethoxy)-4-methylpyridine;2-(difluoromethyl)-4-methylpyridine;1-fluoro-3-methyl-5-(trifluoromethyl)benzene;1-fluoro-4-methyl-2-(trifluoromethyl)benzene;2-fluoro-1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(2,2,2-trifluoroethoxy)pyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;4-methyl-2-(trifluoromethylsulfanyl)pyridine;4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 159859150
1-(1-tert-butylcyclopentyl)-3-propan-2-ylbenzene;1-(1-tert-butylcyclopropyl)-3-propan-2-ylbenzene;1-tert-butyl-3-[(2R)-3,3-dimethylbutan-2-yl]benzene;1-cyclopropyl-3-[(2R)-3,3-dimethylbutan-2-yl]benzene;1-[(1R)-1-cyclopropyl-2,2-dimethylpropyl]-3-propan-2-ylbenzene;[(2R)-3,3-dimethylbutan-2-yl]benzene;1-[(2R)-3,3-dimethylbutan-2-yl]-3-methoxybenzene;2-[(2R)-3,3-dimethylbutan-2-yl]-4-methyl-1,3-thiazole;1-[(2R)-3,3-dimethylbutan-2-yl]-3-propan-2-ylbenzene;3-[(2R)-3,3-dimethylbutan-2-yl]pyridine;1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-3-propan-2-ylbenzene;1-propan-2-yl-3-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzene
CID 159976494
1-Tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;1-(1,1-difluoroethoxy)-3-propan-2-ylbenzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane
CID 160030921

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane?
The IUPAC name of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane (CID 158563667) is 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane.
What is the SMILES notation for 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane?
The canonical SMILES for 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane is C.CC(C)(C)c1cc(F)cc(C(C)(F)F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1ncc(C(C)(F)F)s1.CC(F)(F)Oc1cccc(C(C)(C)C)c1.CCOc1cccc(C(C)(C)C)c1.CCOc1ccnc(C(C)(C)C)c1.CCc1cccc(C(C)C)c1.Cc1ccnc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane?
The InChIKey is HREWDMGGRBLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.2C13H20.C12H15F3.C12H16F2O.C12H18O.C11H13F3.C11H17NO.C11H16.C10H15N.C8H11F2NS.CH4/c1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;2*1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-11(2,3)8-5-9(12(4,14)15)7-10(13)6-8;1-11(2,3)9-6-5-7-10(8-9)15-12(4,13)14;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-5-13-9-6-7-12-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-8-5-6-11-9(7-8)10(2,3)4;1-5(2)7-11-4-6(12-7)8(3,9)10;/h6-10H,1-5H3;2*6-10H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;4-7H,1-3H3;6-8H,5H2,1-4H3;5-9H,4H2,1-3H3;5-7H,1-4H3;4-5H,1-3H3;1H4.
What are the key properties of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane?
1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane has a molecular weight of 2039.94 g/mol, XLogP of 40.43, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;2-tert-butyl-4-methylpyridine;bis(1-tert-butyl-3-propan-2-ylbenzene);1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1-ethyl-3-propan-2-ylbenzene;methane is sourced from PubChem (CID 158563667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).