1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

C26H35F5O3 — CID 88636319

IUPAC1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H35F5O3/c1-2-3-4-5-18-6-8-19(9-7-18)20-14-16-24(17-15-20,23(32)33)21-10-12-22(13-11-21)34-26(30,31)25(27,28)29/h10-13,18-20H,2-9,14-17H2,1H3,(H,32,33)
InChIKeyPFBGMTZAJKZWEP-UHFFFAOYSA-N
MW490.55 g/mol
LogP8.12
Rot. Bonds9

About 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 88636319) has the molecular formula C26H35F5O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID88636319
Molecular FormulaC26H35F5O3
Molecular Weight490.55 g/mol
Exact Mass490.25
IUPAC Name1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H35F5O3/c1-2-3-4-5-18-6-8-19(9-7-18)20-14-16-24(17-15-20,23(32)33)21-10-12-22(13-11-21)34-26(30,31)25(27,28)29/h10-13,18-20H,2-9,14-17H2,1H3,(H,32,33)
InChIKeyPFBGMTZAJKZWEP-UHFFFAOYSA-N
XLogP8.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 173398800
4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57221369
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89349323
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18650565
1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57259397

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (CID 88636319) is 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is PFBGMTZAJKZWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5O3/c1-2-3-4-5-18-6-8-19(9-7-18)20-14-16-24(17-15-20,23(32)33)21-10-12-22(13-11-21)34-26(30,31)25(27,28)29/h10-13,18-20H,2-9,14-17H2,1H3,(H,32,33).
What are the key properties of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 490.55 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88636319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).