(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate

C14H3F9O2 — CID 91730898

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H3F9O2/c15-4-1-2-5(6(3-4)14(21,22)23)13(24)25-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H
InChIKeyMRCKJIILRHSKBS-UHFFFAOYSA-N
MW374.16 g/mol
LogP4.76
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate

(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91730898) has the molecular formula C14H3F9O2 and a molecular weight of 374.16 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91730898
Molecular FormulaC14H3F9O2
Molecular Weight374.16 g/mol
Exact Mass374.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H3F9O2/c15-4-1-2-5(6(3-4)14(21,22)23)13(24)25-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H
InChIKeyMRCKJIILRHSKBS-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate (CID 91730898) is (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is MRCKJIILRHSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F9O2/c15-4-1-2-5(6(3-4)14(21,22)23)13(24)25-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 374.16 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).