1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene

C127H176Cl3F4NO5 — CID 162235255

IUPAC1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cn1.COc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H13F3O.3C11H16O.3C11H16.3C10H13Cl.C10H13F.C10H15NO/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8/h4-7H,1-3H3;2*5-8H,1-4H3;4-7,12H,8H2,1-3H3;3*5-8H,1-4H3;4*4-7H,1-3H3;5-7H,1-4H3
InChIKeyZVYXXWPQWKSTJO-UHFFFAOYSA-N
MW1979.16 g/mol
LogP38.65
Rot. Bonds5

About 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene

1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 162235255) has the molecular formula C127H176Cl3F4NO5 and a molecular weight of 1979.16 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
PubChem CID162235255
Molecular FormulaC127H176Cl3F4NO5
Molecular Weight1979.16 g/mol
Exact Mass1976.26
IUPAC Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cn1.COc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H13F3O.3C11H16O.3C11H16.3C10H13Cl.C10H13F.C10H15NO/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8/h4-7H,1-3H3;2*5-8H,1-4H3;4-7,12H,8H2,1-3H3;3*5-8H,1-4H3;4*4-7H,1-3H3;5-7H,1-4H3
InChIKeyZVYXXWPQWKSTJO-UHFFFAOYSA-N
XLogP38.65
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001979.16
LogP ≤ 538.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene with MolForge

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Related Compounds

1-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 162674042
(2,4-Dichlorophenyl)-pyridin-3-ylmethanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene
CID 88700545
[4-[3-Chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate
CID 90214731
1-[2-Chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
CID 118443460
1-[2-Chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
CID 118443462
1-[2-Chloro-4-[2-methyl-4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
CID 118443468
1-[2-Chloro-4-[4-(difluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
CID 118466646
(3S)-3-[4-[[4-chloro-3-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]-3-ethoxypropan-1-ol
CID 140231401
4-[[3-(3-Chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
CID 141002662
3-(2-Chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
CID 141274504
4-[1-[3-Chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol
CID 142506904
[5-(2-Chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine
CID 156814699

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene (CID 162235255) is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cn1.COc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
The InChIKey is ZVYXXWPQWKSTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.3C11H16O.3C11H16.3C10H13Cl.C10H13F.C10H15NO/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8/h4-7H,1-3H3;2*5-8H,1-4H3;4-7,12H,8H2,1-3H3;3*5-8H,1-4H3;4*4-7H,1-3H3;5-7H,1-4H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene has a molecular weight of 1979.16 g/mol, XLogP of 38.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 162235255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).