(4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate

C18H25FO2 — CID 566289

IUPAC(4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FO2/c1-2-3-4-5-14-6-8-15(9-7-14)18(20)21-17-12-10-16(19)11-13-17/h10-15H,2-9H2,1H3
InChIKeyMHHQNFQAYOMTRF-UHFFFAOYSA-N
MW292.39 g/mol
LogP5.12
Rot. Bonds6

About (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate

(4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 566289) has the molecular formula C18H25FO2 and a molecular weight of 292.39 g/mol. Its IUPAC name is (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID566289
Molecular FormulaC18H25FO2
Molecular Weight292.39 g/mol
Exact Mass292.18
IUPAC Name(4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FO2/c1-2-3-4-5-14-6-8-15(9-7-14)18(20)21-17-12-10-16(19)11-13-17/h10-15H,2-9H2,1H3
InChIKeyMHHQNFQAYOMTRF-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate (CID 566289) is (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is MHHQNFQAYOMTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO2/c1-2-3-4-5-14-6-8-15(9-7-14)18(20)21-17-12-10-16(19)11-13-17/h10-15H,2-9H2,1H3.
What are the key properties of (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate?
(4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 292.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 566289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).