4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid

C24H27F3O2 — CID 70257779

IUPAC4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(c2ccc(C(=O)O)c(-c3cc(F)c(F)c(F)c3)c2)CC1
InChIInChI=1S/C24H27F3O2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-11-19(24(28)29)20(12-17)18-13-21(25)23(27)22(26)14-18/h10-16H,2-9H2,1H3,(H,28,29)
InChIKeyNJMIKWJHSMKVIM-UHFFFAOYSA-N
MW404.47 g/mol
LogP7.32
Rot. Bonds7

About 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid

4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 70257779) has the molecular formula C24H27F3O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID70257779
Molecular FormulaC24H27F3O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(c2ccc(C(=O)O)c(-c3cc(F)c(F)c(F)c3)c2)CC1
InChIInChI=1S/C24H27F3O2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-11-19(24(28)29)20(12-17)18-13-21(25)23(27)22(26)14-18/h10-16H,2-9H2,1H3,(H,28,29)
InChIKeyNJMIKWJHSMKVIM-UHFFFAOYSA-N
XLogP7.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-(4-propylcyclohexyl)benzoic acid
CID 154428118
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
CID 162030737
CID 162030737
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410846
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid (CID 70257779) is 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid is CCCCCC1CCC(c2ccc(C(=O)O)c(-c3cc(F)c(F)c(F)c3)c2)CC1.
What is the InChIKey of 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is NJMIKWJHSMKVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-11-19(24(28)29)20(12-17)18-13-21(25)23(27)22(26)14-18/h10-16H,2-9H2,1H3,(H,28,29).
What are the key properties of 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid?
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 70257779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).