1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene

C21H25F — CID 18720800

IUPAC1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
SMILESCC1CCC(CCc2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C21H25F/c1-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)20-3-2-4-21(22)15-20/h2-4,11-17H,5-10H2,1H3
InChIKeyIWBCKYKLBUNVKS-UHFFFAOYSA-N
MW296.43 g/mol
LogP6.25
Rot. Bonds4

About 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene

1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 18720800) has the molecular formula C21H25F and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
PubChem CID18720800
Molecular FormulaC21H25F
Molecular Weight296.43 g/mol
Exact Mass296.19
IUPAC Name1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
SMILESCC1CCC(CCc2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C21H25F/c1-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)20-3-2-4-21(22)15-20/h2-4,11-17H,5-10H2,1H3
InChIKeyIWBCKYKLBUNVKS-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.43
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene (CID 18720800) is 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene is CC1CCC(CCc2ccc(-c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is IWBCKYKLBUNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F/c1-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)20-3-2-4-21(22)15-20/h2-4,11-17H,5-10H2,1H3.
What are the key properties of 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 296.43 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 18720800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).