1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene

C29H31F3 — CID 91439286

IUPAC1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)c(F)c3F)c(F)c2)CC1
InChIInChI=1S/C29H31F3/c1-18-5-7-19(8-6-18)21-11-14-24(26(30)17-21)25-16-15-23(27(31)28(25)32)20-9-12-22(13-10-20)29(2,3)4/h9-19H,5-8H2,1-4H3
InChIKeyVDDKTHNPTUEDJZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP9.03
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene

1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 91439286) has the molecular formula C29H31F3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID91439286
Molecular FormulaC29H31F3
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)c(F)c3F)c(F)c2)CC1
InChIInChI=1S/C29H31F3/c1-18-5-7-19(8-6-18)21-11-14-24(26(30)17-21)25-16-15-23(27(31)28(25)32)20-9-12-22(13-10-20)29(2,3)4/h9-19H,5-8H2,1-4H3
InChIKeyVDDKTHNPTUEDJZ-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
2,3-difluoro-1,4-bis(4-methylphenyl)benzene;2,3-difluoro-1-(3-fluoro-4-methylphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;2,3-difluoro-1-(3-fluoro-4-methylphenyl)-4-(4-methylphenyl)benzene;bis(2,3-difluoro-1-(3-fluoro-4-methylphenyl)-4-[4-(4-methylphenyl)phenyl]benzene);2,3-difluoro-1-[2-fluoro-4-(4-methylphenyl)phenyl]-4-methylbenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-methylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 158478579
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
1,2-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)phenyl]naphthalene
CID 122609106
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
1,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]-2-(trifluoromethyl)benzene
CID 155471466
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
2-(3,4-difluorophenyl)-1-fluoro-6-(4-methylcyclohexyl)naphthalene
CID 71106738
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene (CID 91439286) is 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene is CC1CCC(c2ccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)c(F)c3F)c(F)c2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is VDDKTHNPTUEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3/c1-18-5-7-19(8-6-18)21-11-14-24(26(30)17-21)25-16-15-23(27(31)28(25)32)20-9-12-22(13-10-20)29(2,3)4/h9-19H,5-8H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 436.56 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 91439286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).