(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate

C14H7ClF4O2 — CID 91730943

IUPAC(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H7ClF4O2/c15-8-4-6-9(7-5-8)21-13(20)12-10(14(17,18)19)2-1-3-11(12)16/h1-7H
InChIKeyCUMFWRXGCYKRML-UHFFFAOYSA-N
MW318.65 g/mol
LogP4.72
Rot. Bonds2

About (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate

(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate (PubChem CID 91730943) has the molecular formula C14H7ClF4O2 and a molecular weight of 318.65 g/mol. Its IUPAC name is (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate
PubChem CID91730943
Molecular FormulaC14H7ClF4O2
Molecular Weight318.65 g/mol
Exact Mass318.01
IUPAC Name(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H7ClF4O2/c15-8-4-6-9(7-5-8)21-13(20)12-10(14(17,18)19)2-1-3-11(12)16/h1-7H
InChIKeyCUMFWRXGCYKRML-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate
CID 91731514
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
CID 2678926
carbanide;1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone;tungsten
CID 158241209
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
(3,4-difluorophenyl) 2,6-dichlorobenzoate
CID 54207738
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730854
2-(4-chlorophenoxy)-1-(2,6-difluorophenyl)ethanone
CID 60662333
[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
CID 2743351
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
1-fluoro-2-prop-1-en-2-yl-3-(trifluoromethyl)benzene
CID 89360581

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
The IUPAC name of (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate (CID 91730943) is (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
The canonical SMILES for (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate is O=C(Oc1ccc(Cl)cc1)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
The InChIKey is CUMFWRXGCYKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4O2/c15-8-4-6-9(7-5-8)21-13(20)12-10(14(17,18)19)2-1-3-11(12)16/h1-7H.
What are the key properties of (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate has a molecular weight of 318.65 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).