2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid

C16H11F3O3 — CID 159416871

IUPAC2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)11-7-5-10(6-8-11)9-14(20)12-3-1-2-4-13(12)15(21)22/h1-8H,9H2,(H,21,22)
InChIKeyLPGRGUSUFZXTPA-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.83
Rot. Bonds4

About 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid

2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid (PubChem CID 159416871) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
PubChem CID159416871
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)11-7-5-10(6-8-11)9-14(20)12-3-1-2-4-13(12)15(21)22/h1-8H,9H2,(H,21,22)
InChIKeyLPGRGUSUFZXTPA-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63527519
1-(3-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64714673
2-[2-[4-(2-hydroxyacetyl)phenyl]acetyl]benzoic acid
CID 148651840
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylethanone
CID 146009822
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
CID 161255029
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
1-(2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 134109996

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid (CID 159416871) is 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid is O=C(O)c1ccccc1C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid?
The InChIKey is LPGRGUSUFZXTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-16(18,19)11-7-5-10(6-8-11)9-14(20)12-3-1-2-4-13(12)15(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid?
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid has a molecular weight of 308.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid is sourced from PubChem (CID 159416871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).