(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate

C14H7F5O2 — CID 91730871

IUPAC(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(F)c1)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C14H7F5O2/c15-8-2-1-3-10(6-8)21-13(20)11-7-9(16)4-5-12(11)14(17,18)19/h1-7H
InChIKeyMFIFEJKICCNOHO-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.20
Rot. Bonds2

About (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate

(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91730871) has the molecular formula C14H7F5O2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91730871
Molecular FormulaC14H7F5O2
Molecular Weight302.20 g/mol
Exact Mass302.04
IUPAC Name(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(F)c1)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C14H7F5O2/c15-8-2-1-3-10(6-8)21-13(20)11-7-9(16)4-5-12(11)14(17,18)19/h1-7H
InChIKeyMFIFEJKICCNOHO-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.20
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-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592
(3-fluorophenyl) 5-amino-1,2-oxazole-4-carboxylate
CID 117213339
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
CID 7931113
(3-fluorophenyl) 3-hydroxybenzoate
CID 174105662
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
(3-fluorophenyl) 3-methylthiophene-2-carboxylate
CID 3959751
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate (CID 91730871) is (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate is O=C(Oc1cccc(F)c1)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is MFIFEJKICCNOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O2/c15-8-2-1-3-10(6-8)21-13(20)11-7-9(16)4-5-12(11)14(17,18)19/h1-7H.
What are the key properties of (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 302.20 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).