1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

C24H27FO2 — CID 11516139

IUPAC1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1
InChIInChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
InChIKeyCCTCISPYUXWOGO-UHFFFAOYSA-N
MW366.48 g/mol
LogP6.29
Rot. Bonds4

About 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 11516139) has the molecular formula C24H27FO2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID11516139
Molecular FormulaC24H27FO2
Molecular Weight366.48 g/mol
Exact Mass366.20
IUPAC Name1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1
InChIInChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
InChIKeyCCTCISPYUXWOGO-UHFFFAOYSA-N
XLogP6.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 11516139) is 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is CC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CCTCISPYUXWOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 366.48 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4,4-dimethylcyclohexyl)phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11516139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).