(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate

C20H27FO2 — CID 70405606

IUPAC(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
SMILESCC1CC(CCC2CCC(C(=O)Oc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H27FO2/c1-14-12-16(13-14)3-2-15-4-6-17(7-5-15)20(22)23-19-10-8-18(21)9-11-19/h8-11,14-17H,2-7,12-13H2,1H3
InChIKeyLDKINIDSYKJMNM-UHFFFAOYSA-N
MW318.43 g/mol
LogP5.36
Rot. Bonds5

About (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate

(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate (PubChem CID 70405606) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
PubChem CID70405606
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
SMILESCC1CC(CCC2CCC(C(=O)Oc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H27FO2/c1-14-12-16(13-14)3-2-15-4-6-17(7-5-15)20(22)23-19-10-8-18(21)9-11-19/h8-11,14-17H,2-7,12-13H2,1H3
InChIKeyLDKINIDSYKJMNM-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate (CID 70405606) is (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate is CC1CC(CCC2CCC(C(=O)Oc3ccc(F)cc3)CC2)C1.
What is the InChIKey of (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate?
The InChIKey is LDKINIDSYKJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO2/c1-14-12-16(13-14)3-2-15-4-6-17(7-5-15)20(22)23-19-10-8-18(21)9-11-19/h8-11,14-17H,2-7,12-13H2,1H3.
What are the key properties of (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate?
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate has a molecular weight of 318.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70405606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).