3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid

C19H14F6O4 — CID 139971127

IUPAC3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(c1cccc(C(=O)O)c1C(F)(F)F)c1cccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C19H14F6O4/c1-17(2,11-7-3-5-9(15(26)27)13(11)18(20,21)22)12-8-4-6-10(16(28)29)14(12)19(23,24)25/h3-8H,1-2H3,(H,26,27)(H,28,29)
InChIKeyNVHVBNUSPHFXML-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.45
Rot. Bonds4

About 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid

3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 139971127) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID139971127
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(c1cccc(C(=O)O)c1C(F)(F)F)c1cccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C19H14F6O4/c1-17(2,11-7-3-5-9(15(26)27)13(11)18(20,21)22)12-8-4-6-10(16(28)29)14(12)19(23,24)25/h3-8H,1-2H3,(H,26,27)(H,28,29)
InChIKeyNVHVBNUSPHFXML-UHFFFAOYSA-N
XLogP5.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 19875149
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CID 84682261
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CID 174517600
2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
CID 154265590
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
3-(1,1-diphenylethyl)-2-hydroxybenzoic acid
CID 139751324
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid (CID 139971127) is 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid is CC(C)(c1cccc(C(=O)O)c1C(F)(F)F)c1cccc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is NVHVBNUSPHFXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4/c1-17(2,11-7-3-5-9(15(26)27)13(11)18(20,21)22)12-8-4-6-10(16(28)29)14(12)19(23,24)25/h3-8H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid?
3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 420.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 139971127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).