2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid

C16H8F6O4 — CID 166784470

IUPAC2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H8F6O4/c17-15(18,19)8-3-1-2-7(6-8)9-4-5-10(13(23)24)12(16(20,21)22)11(9)14(25)26/h1-6H,(H,23,24)(H,25,26)
InChIKeyVFLQDUIJJIXCPW-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.79
Rot. Bonds3

About 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid

2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 166784470) has the molecular formula C16H8F6O4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
PubChem CID166784470
Molecular FormulaC16H8F6O4
Molecular Weight378.22 g/mol
Exact Mass378.03
IUPAC Name2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H8F6O4/c17-15(18,19)8-3-1-2-7(6-8)9-4-5-10(13(23)24)12(16(20,21)22)11(9)14(25)26/h1-6H,(H,23,24)(H,25,26)
InChIKeyVFLQDUIJJIXCPW-UHFFFAOYSA-N
XLogP4.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 118851557
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 173180452
4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
CID 69217251
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylic acid
CID 19020453
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid (CID 166784470) is 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is VFLQDUIJJIXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O4/c17-15(18,19)8-3-1-2-7(6-8)9-4-5-10(13(23)24)12(16(20,21)22)11(9)14(25)26/h1-6H,(H,23,24)(H,25,26).
What are the key properties of 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid?
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 378.22 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 166784470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).