2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid

C16H8F6O4 — CID 22079233

IUPAC2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H8F6O4/c17-15(18,19)9-4-5-11(12(7-9)14(24)25)13(23)8-2-1-3-10(6-8)26-16(20,21)22/h1-7H,(H,24,25)
InChIKeyNPQNFYBQMHAAIW-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.53
Rot. Bonds4

About 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid

2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 22079233) has the molecular formula C16H8F6O4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID22079233
Molecular FormulaC16H8F6O4
Molecular Weight378.22 g/mol
Exact Mass378.03
IUPAC Name2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H8F6O4/c17-15(18,19)9-4-5-11(12(7-9)14(24)25)13(23)8-2-1-3-10(6-8)26-16(20,21)22/h1-7H,(H,24,25)
InChIKeyNPQNFYBQMHAAIW-UHFFFAOYSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079239
2-(pyridine-3-carbonyl)-4-(trifluoromethyl)benzoic acid
CID 10085854
(5-fluoro-2-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 22079253
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
(3-amino-4-pyridinyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 53414379
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
(2-bromo-6-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114885417
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid (CID 22079233) is 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is NPQNFYBQMHAAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O4/c17-15(18,19)9-4-5-11(12(7-9)14(24)25)13(23)8-2-1-3-10(6-8)26-16(20,21)22/h1-7H,(H,24,25).
What are the key properties of 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid?
2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 378.22 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22079233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).