4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid

C22H29F3O2 — CID 46864015

IUPAC4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2(c3cc(F)c(F)c(F)c3)CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C22H29F3O2/c1-2-3-14-4-6-16(7-5-14)22(10-8-15(9-11-22)21(26)27)17-12-18(23)20(25)19(24)13-17/h12-16H,2-11H2,1H3,(H,26,27)
InChIKeyGTFVKNMMOZZFSY-UHFFFAOYSA-N
MW382.47 g/mol
LogP6.22
Rot. Bonds5

About 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid

4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 46864015) has the molecular formula C22H29F3O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID46864015
Molecular FormulaC22H29F3O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2(c3cc(F)c(F)c(F)c3)CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C22H29F3O2/c1-2-3-14-4-6-16(7-5-14)22(10-8-15(9-11-22)21(26)27)17-12-18(23)20(25)19(24)13-17/h12-16H,2-11H2,1H3,(H,26,27)
InChIKeyGTFVKNMMOZZFSY-UHFFFAOYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid (CID 46864015) is 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid is CCCC1CCC(C2(c3cc(F)c(F)c(F)c3)CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is GTFVKNMMOZZFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O2/c1-2-3-14-4-6-16(7-5-14)22(10-8-15(9-11-22)21(26)27)17-12-18(23)20(25)19(24)13-17/h12-16H,2-11H2,1H3,(H,26,27).
What are the key properties of 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 382.47 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46864015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).