1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane

C110H173F5N6O2S2 — CID 161412471

IUPAC1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane
SMILESCC(C)(C)C(C)(C)c1ccc(F)cc1.CC(C)(C)C1(c2ccc(F)cc2)CC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1CC1.CC(C)(C)CC1CCOCC1.CC(C)(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)Cc1cscn1.CC(C)Cc1nccs1.CC(C)[C@H](C)c1ccc(C#N)cn1.CC(C)[C@H](C)c1ccccn1.Cc1ccncc1CC(C)C
InChIInChI=1S/C13H17F.C13H19F.C12H15F3O.C11H14N2.2C10H15N.C10H20O.C9H20.C8H16.2C7H11NS/c1-12(2,3)13(8-9-13)10-4-6-11(14)7-5-10;1-12(2,3)13(4,5)10-6-8-11(14)9-7-10;1-11(2,3)8-9-4-6-10(7-5-9)16-12(13,14)15;1-8(2)9(3)11-5-4-10(6-12)7-13-11;1-8(2)6-10-7-11-5-4-9(10)3;1-8(2)9(3)10-6-4-5-7-11-10;1-10(2,3)8-9-4-6-11-7-5-9;1-8(2,3)7-9(4,5)6;1-8(2,3)6-7-4-5-7;1-6(2)3-7-4-9-5-8-7;1-6(2)5-7-8-3-4-9-7/h4-7H,8-9H2,1-3H3;6-9H,1-5H3;4-7H,8H2,1-3H3;4-5,7-9H,1-3H3;4-5,7-8H,6H2,1-3H3;4-9H,1-3H3;9H,4-8H2,1-3H3;7H2,1-6H3;7H,4-6H2,1-3H3;4-6H,3H2,1-2H3;3-4,6H,5H2,1-2H3/t;;;9-;;9-;;;;;/m...0.0...../s1
InChIKeyVVQQZWGQUBFZTN-DUKJFMEESA-N
MW1770.76 g/mol
LogP34.20
Rot. Bonds16

About 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane

1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane (PubChem CID 161412471) has the molecular formula C110H173F5N6O2S2 and a molecular weight of 1770.76 g/mol. Its IUPAC name is 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane.

Molecular Properties

Compound Name1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane
PubChem CID161412471
Molecular FormulaC110H173F5N6O2S2
Molecular Weight1770.76 g/mol
Exact Mass1769.30
IUPAC Name1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane
SMILESCC(C)(C)C(C)(C)c1ccc(F)cc1.CC(C)(C)C1(c2ccc(F)cc2)CC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1CC1.CC(C)(C)CC1CCOCC1.CC(C)(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)Cc1cscn1.CC(C)Cc1nccs1.CC(C)[C@H](C)c1ccc(C#N)cn1.CC(C)[C@H](C)c1ccccn1.Cc1ccncc1CC(C)C
InChIInChI=1S/C13H17F.C13H19F.C12H15F3O.C11H14N2.2C10H15N.C10H20O.C9H20.C8H16.2C7H11NS/c1-12(2,3)13(8-9-13)10-4-6-11(14)7-5-10;1-12(2,3)13(4,5)10-6-8-11(14)9-7-10;1-11(2,3)8-9-4-6-10(7-5-9)16-12(13,14)15;1-8(2)9(3)11-5-4-10(6-12)7-13-11;1-8(2)6-10-7-11-5-4-9(10)3;1-8(2)9(3)10-6-4-5-7-11-10;1-10(2,3)8-9-4-6-11-7-5-9;1-8(2,3)7-9(4,5)6;1-8(2,3)6-7-4-5-7;1-6(2)3-7-4-9-5-8-7;1-6(2)5-7-8-3-4-9-7/h4-7H,8-9H2,1-3H3;6-9H,1-5H3;4-7H,8H2,1-3H3;4-5,7-9H,1-3H3;4-5,7-8H,6H2,1-3H3;4-9H,1-3H3;9H,4-8H2,1-3H3;7H2,1-6H3;7H,4-6H2,1-3H3;4-6H,3H2,1-2H3;3-4,6H,5H2,1-2H3/t;;;9-;;9-;;;;;/m...0.0...../s1
InChIKeyVVQQZWGQUBFZTN-DUKJFMEESA-N
XLogP34.20
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms125
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001770.76
LogP ≤ 534.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane?
The IUPAC name of 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane (CID 161412471) is 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane.
What is the SMILES notation for 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane?
The canonical SMILES for 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane is CC(C)(C)C(C)(C)c1ccc(F)cc1.CC(C)(C)C1(c2ccc(F)cc2)CC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1CC1.CC(C)(C)CC1CCOCC1.CC(C)(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)Cc1cscn1.CC(C)Cc1nccs1.CC(C)[C@H](C)c1ccc(C#N)cn1.CC(C)[C@H](C)c1ccccn1.Cc1ccncc1CC(C)C.
What is the InChIKey of 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane?
The InChIKey is VVQQZWGQUBFZTN-DUKJFMEESA-N. The full InChI is InChI=1S/C13H17F.C13H19F.C12H15F3O.C11H14N2.2C10H15N.C10H20O.C9H20.C8H16.2C7H11NS/c1-12(2,3)13(8-9-13)10-4-6-11(14)7-5-10;1-12(2,3)13(4,5)10-6-8-11(14)9-7-10;1-11(2,3)8-9-4-6-10(7-5-9)16-12(13,14)15;1-8(2)9(3)11-5-4-10(6-12)7-13-11;1-8(2)6-10-7-11-5-4-9(10)3;1-8(2)9(3)10-6-4-5-7-11-10;1-10(2,3)8-9-4-6-11-7-5-9;1-8(2,3)7-9(4,5)6;1-8(2,3)6-7-4-5-7;1-6(2)3-7-4-9-5-8-7;1-6(2)5-7-8-3-4-9-7/h4-7H,8-9H2,1-3H3;6-9H,1-5H3;4-7H,8H2,1-3H3;4-5,7-9H,1-3H3;4-5,7-8H,6H2,1-3H3;4-9H,1-3H3;9H,4-8H2,1-3H3;7H2,1-6H3;7H,4-6H2,1-3H3;4-6H,3H2,1-2H3;3-4,6H,5H2,1-2H3/t;;;9-;;9-;;;;;/m...0.0...../s1.
What are the key properties of 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane?
1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane has a molecular weight of 1770.76 g/mol, XLogP of 34.20, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylcyclopropyl)-4-fluorobenzene;2,2-dimethylpropylcyclopropane;4-(2,2-dimethylpropyl)oxane;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;1-fluoro-4-(2,3,3-trimethylbutan-2-yl)benzene;2-[(2S)-3-methylbutan-2-yl]pyridine;6-[(2S)-3-methylbutan-2-yl]pyridine-3-carbonitrile;4-methyl-3-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;2,2,4,4-tetramethylpentane is sourced from PubChem (CID 161412471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).