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

C129H182ClF4NO3 — CID 163684612

IUPAC1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H13F3O.2C11H16O.6C11H16.C10H13Cl.C10H13F.C10H15N/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;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;2*1-9-5-7-10(8-6-9)11(2,3)4;2*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;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4/h4-7H,1-3H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;6*5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3
InChIKeyJNTFCZGKFJFXNH-UHFFFAOYSA-N
MW1906.32 g/mol
LogP38.56
Rot. Bonds3

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

1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 163684612) has the molecular formula C129H182ClF4NO3 and a molecular weight of 1906.32 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
PubChem CID163684612
Molecular FormulaC129H182ClF4NO3
Molecular Weight1906.32 g/mol
Exact Mass1904.37
IUPAC Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H13F3O.2C11H16O.6C11H16.C10H13Cl.C10H13F.C10H15N/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;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;2*1-9-5-7-10(8-6-9)11(2,3)4;2*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;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4/h4-7H,1-3H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;6*5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3
InChIKeyJNTFCZGKFJFXNH-UHFFFAOYSA-N
XLogP38.56
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001906.32
LogP ≤ 538.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(1-Chloro-8-fluoro-7-methoxynaphthalen-2-yl)pyridine
CID 71818086
6,6'-(5,5'-Bis(benzyloxy)-4,4'-di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908908
3-[5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridin-2-yl]propanoic acid
CID 16046765
2-(3-Chloro-5-fluorophenyl)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
CID 21883322
3-(4-Benzyloxy-2-chloro-phenyl)-1,1,1-trifluoro-2-(2-methyl-pyridin-4-yl)-butan-2-ol
CID 25254147
3-(2-Chloro-4-phenethyloxy-phenyl)-1,1,1-trifluoro-2-(2-methyl-pyridin-4-yl)-butan-2-ol
CID 57421248
[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-methanol
CID 58019920
2-[5-[[3-(3-Chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]propan-2-ol
CID 58020109
2-[4-[4-[(4-Chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383331
2-[4-[4-[(4-Chloro-3,5-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383424
2-[4-[4-[[4-(4-Ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383458
2-[4-[4-[[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383459

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene (CID 163684612) is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(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-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
The InChIKey is JNTFCZGKFJFXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.2C11H16O.6C11H16.C10H13Cl.C10H13F.C10H15N/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;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;2*1-9-5-7-10(8-6-9)11(2,3)4;2*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;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4/h4-7H,1-3H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;6*5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene?
1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene has a molecular weight of 1906.32 g/mol, XLogP of 38.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 163684612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).