4-fluoro-3-(trifluoromethyl)benzoate

C8H3F4O2- — CID 6921666

IUPAC4-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C([O-])c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)/p-1
InChIKeyWZBPZYCJUADXRS-UHFFFAOYSA-M
MW207.10 g/mol
LogP1.21
Rot. Bonds1

About 4-fluoro-3-(trifluoromethyl)benzoate

4-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 6921666) has the molecular formula C8H3F4O2- and a molecular weight of 207.10 g/mol. Its IUPAC name is 4-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-fluoro-3-(trifluoromethyl)benzoate
PubChem CID6921666
Molecular FormulaC8H3F4O2-
Molecular Weight207.10 g/mol
Exact Mass207.01
IUPAC Name4-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C([O-])c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)/p-1
InChIKeyWZBPZYCJUADXRS-UHFFFAOYSA-M
XLogP1.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propan-1-one
CID 107290953
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 130174116
lithium 4-fluoro-3-methylsulfanylbenzoate
CID 23704329
[4-fluoro-3-(trifluoromethyl)phenyl]-(1-hydroxycycloheptyl)methanone
CID 107288374
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
(3-bromo-4-methylphenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107291350

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of 4-fluoro-3-(trifluoromethyl)benzoate (CID 6921666) is 4-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for 4-fluoro-3-(trifluoromethyl)benzoate is O=C([O-])c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is WZBPZYCJUADXRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)/p-1.
What are the key properties of 4-fluoro-3-(trifluoromethyl)benzoate?
4-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 207.10 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 6921666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).