[4-fluoro-3-(fluoromethyl)phenyl] benzoate

C14H10F2O2 — CID 165144125

IUPAC[4-fluoro-3-(fluoromethyl)phenyl] benzoate
SMILESO=C(Oc1ccc(F)c(CF)c1)c1ccccc1
InChIInChI=1S/C14H10F2O2/c15-9-11-8-12(6-7-13(11)16)18-14(17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyVHGOEURVZBSWMY-UHFFFAOYSA-N
MW248.23 g/mol
LogP3.51
Rot. Bonds3

About [4-fluoro-3-(fluoromethyl)phenyl] benzoate

[4-fluoro-3-(fluoromethyl)phenyl] benzoate (PubChem CID 165144125) has the molecular formula C14H10F2O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is [4-fluoro-3-(fluoromethyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-fluoro-3-(fluoromethyl)phenyl] benzoate
PubChem CID165144125
Molecular FormulaC14H10F2O2
Molecular Weight248.23 g/mol
Exact Mass248.06
IUPAC Name[4-fluoro-3-(fluoromethyl)phenyl] benzoate
SMILESO=C(Oc1ccc(F)c(CF)c1)c1ccccc1
InChIInChI=1S/C14H10F2O2/c15-9-11-8-12(6-7-13(11)16)18-14(17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyVHGOEURVZBSWMY-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 53.51
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

(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
2H-benzotriazol-5-yl benzoate
CID 20670774
1-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)benzene
CID 130935910
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(fluoromethyl)phenyl] benzoate?
The IUPAC name of [4-fluoro-3-(fluoromethyl)phenyl] benzoate (CID 165144125) is [4-fluoro-3-(fluoromethyl)phenyl] benzoate.
What is the SMILES notation for [4-fluoro-3-(fluoromethyl)phenyl] benzoate?
The canonical SMILES for [4-fluoro-3-(fluoromethyl)phenyl] benzoate is O=C(Oc1ccc(F)c(CF)c1)c1ccccc1.
What is the InChIKey of [4-fluoro-3-(fluoromethyl)phenyl] benzoate?
The InChIKey is VHGOEURVZBSWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2/c15-9-11-8-12(6-7-13(11)16)18-14(17)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of [4-fluoro-3-(fluoromethyl)phenyl] benzoate?
[4-fluoro-3-(fluoromethyl)phenyl] benzoate has a molecular weight of 248.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(fluoromethyl)phenyl] benzoate is sourced from PubChem (CID 165144125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).