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

C18H23F3O2 — CID 57165971

IUPAC4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C(=O)O)(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H23F3O2/c1-2-3-4-5-12-6-8-18(9-7-12,17(22)23)13-10-14(19)16(21)15(20)11-13/h10-12H,2-9H2,1H3,(H,22,23)
InChIKeyDKPLPIZOLASDSN-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.20
Rot. Bonds6

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

4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 57165971) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID57165971
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C(=O)O)(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H23F3O2/c1-2-3-4-5-12-6-8-18(9-7-12,17(22)23)13-10-14(19)16(21)15(20)11-13/h10-12H,2-9H2,1H3,(H,22,23)
InChIKeyDKPLPIZOLASDSN-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.20
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

1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 57255479
1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
CID 46864047
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67939995
4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57259397
4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 46864015
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid (CID 57165971) is 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid is CCCCCC1CCC(C(=O)O)(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is DKPLPIZOLASDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-2-3-4-5-12-6-8-18(9-7-12,17(22)23)13-10-14(19)16(21)15(20)11-13/h10-12H,2-9H2,1H3,(H,22,23).
What are the key properties of 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57165971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).