1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane

C27H35F — CID 167263673

IUPAC1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane
SMILESCc1ccc(C2CCC(c3ccc(C4CCCC(C)CC4)cc3)CC2F)cc1
InChIInChI=1S/C27H35F/c1-19-4-3-5-21(9-6-19)22-12-14-23(15-13-22)25-16-17-26(27(28)18-25)24-10-7-20(2)8-11-24/h7-8,10-15,19,21,25-27H,3-6,9,16-18H2,1-2H3
InChIKeyHJWCZCGIOOGGOB-UHFFFAOYSA-N
MW378.58 g/mol
LogP8.07
Rot. Bonds3

About 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane

1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane (PubChem CID 167263673) has the molecular formula C27H35F and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane
PubChem CID167263673
Molecular FormulaC27H35F
Molecular Weight378.58 g/mol
Exact Mass378.27
IUPAC Name1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane
SMILESCc1ccc(C2CCC(c3ccc(C4CCCC(C)CC4)cc3)CC2F)cc1
InChIInChI=1S/C27H35F/c1-19-4-3-5-21(9-6-19)22-12-14-23(15-13-22)25-16-17-26(27(28)18-25)24-10-7-20(2)8-11-24/h7-8,10-15,19,21,25-27H,3-6,9,16-18H2,1-2H3
InChIKeyHJWCZCGIOOGGOB-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane?
The IUPAC name of 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane (CID 167263673) is 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane.
What is the SMILES notation for 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane?
The canonical SMILES for 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane is Cc1ccc(C2CCC(c3ccc(C4CCCC(C)CC4)cc3)CC2F)cc1.
What is the InChIKey of 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane?
The InChIKey is HJWCZCGIOOGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F/c1-19-4-3-5-21(9-6-19)22-12-14-23(15-13-22)25-16-17-26(27(28)18-25)24-10-7-20(2)8-11-24/h7-8,10-15,19,21,25-27H,3-6,9,16-18H2,1-2H3.
What are the key properties of 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane?
1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane has a molecular weight of 378.58 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane is sourced from PubChem (CID 167263673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).