1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene

C20H29F — CID 137384106

IUPAC1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene
SMILESCc1ccc(C2CC[C@H](C3CCC(C)CC3)CC2F)cc1
InChIInChI=1S/C20H29F/c1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17/h5-6,9-10,14,16,18-20H,3-4,7-8,11-13H2,1-2H3/t14?,16?,18-,19?,20?/m0/s1
InChIKeySYQQJOYLIJSXEG-IYSLTGRPSA-N
MW288.45 g/mol
LogP6.04
Rot. Bonds2

About 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene

1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene (PubChem CID 137384106) has the molecular formula C20H29F and a molecular weight of 288.45 g/mol. Its IUPAC name is 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene
PubChem CID137384106
Molecular FormulaC20H29F
Molecular Weight288.45 g/mol
Exact Mass288.23
IUPAC Name1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene
SMILESCc1ccc(C2CC[C@H](C3CCC(C)CC3)CC2F)cc1
InChIInChI=1S/C20H29F/c1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17/h5-6,9-10,14,16,18-20H,3-4,7-8,11-13H2,1-2H3/t14?,16?,18-,19?,20?/m0/s1
InChIKeySYQQJOYLIJSXEG-IYSLTGRPSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane
CID 167263673
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 163858188
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
1-methyl-4-[(1R,2R)-2-(4-methylphenyl)cyclobutyl]benzene
CID 15556691
tetrakis(1,4-dimethylcyclohexane);methane;1,4-xylene
CID 158719063
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylphenyl)cyclohexyl]benzene
CID 143091545
1-cyclohexyl-4-methylcyclohexane;methane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;yttrium
CID 158696039
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)
CID 160768491
2-(4-methylphenyl)cyclobutan-1-ol
CID 126971920
1-[(1R,2R)-2-fluorocyclopropyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139666683

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene?
The IUPAC name of 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene (CID 137384106) is 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene.
What is the SMILES notation for 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene?
The canonical SMILES for 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene is Cc1ccc(C2CC[C@H](C3CCC(C)CC3)CC2F)cc1.
What is the InChIKey of 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene?
The InChIKey is SYQQJOYLIJSXEG-IYSLTGRPSA-N. The full InChI is InChI=1S/C20H29F/c1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17/h5-6,9-10,14,16,18-20H,3-4,7-8,11-13H2,1-2H3/t14?,16?,18-,19?,20?/m0/s1.
What are the key properties of 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene?
1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene has a molecular weight of 288.45 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene is sourced from PubChem (CID 137384106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).