(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate

C16H18FNO2 — CID 50999313

IUPAC(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3
InChIKeyXKPXEPFCVKWEML-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.82
Rot. Bonds3

About (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate

(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 50999313) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
PubChem CID50999313
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3
InChIKeyXKPXEPFCVKWEML-UHFFFAOYSA-N
XLogP3.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate (CID 50999313) is (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is XKPXEPFCVKWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate?
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 50999313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).