(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate

C14H14F4O2 — CID 86998620

IUPAC(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccccc1F)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H14F4O2/c15-11-6-1-2-7-12(11)20-13(19)9-4-3-5-10(8-9)14(16,17)18/h1-2,6-7,9-10H,3-5,8H2
InChIKeySAXYYQZCLXPKGJ-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.10
Rot. Bonds2

About (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate

(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 86998620) has the molecular formula C14H14F4O2 and a molecular weight of 290.26 g/mol. Its IUPAC name is (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID86998620
Molecular FormulaC14H14F4O2
Molecular Weight290.26 g/mol
Exact Mass290.09
IUPAC Name(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccccc1F)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H14F4O2/c15-11-6-1-2-7-12(11)20-13(19)9-4-3-5-10(8-9)14(16,17)18/h1-2,6-7,9-10H,3-5,8H2
InChIKeySAXYYQZCLXPKGJ-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.10
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 (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate (CID 86998620) is (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate is O=C(Oc1ccccc1F)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is SAXYYQZCLXPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2/c15-11-6-1-2-7-12(11)20-13(19)9-4-3-5-10(8-9)14(16,17)18/h1-2,6-7,9-10H,3-5,8H2.
What are the key properties of (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate?
(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 290.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86998620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).