2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid

C11H7F6NO3 — CID 589696

IUPAC2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F6NO3/c12-10(13,14)7(11(15,16)17)8(19)18-6-4-2-1-3-5(6)9(20)21/h1-4,7H,(H,18,19)(H,20,21)
InChIKeyXIIVRPXQRJKNGB-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.06
Rot. Bonds3

About 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid

2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid (PubChem CID 589696) has the molecular formula C11H7F6NO3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
PubChem CID589696
Molecular FormulaC11H7F6NO3
Molecular Weight315.17 g/mol
Exact Mass315.03
IUPAC Name2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F6NO3/c12-10(13,14)7(11(15,16)17)8(19)18-6-4-2-1-3-5(6)9(20)21/h1-4,7H,(H,18,19)(H,20,21)
InChIKeyXIIVRPXQRJKNGB-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzamide
CID 4063342
2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364
N-hydroxy-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzeneamine oxide
CID 163176866
CID 170843062
CID 170843062
2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid
CID 54431260
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
CID 139246752
2-[[(2R)-2,3,3,3-tetrafluoro-2-methoxypropanoyl]amino]benzoic acid
CID 7111804
2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid
CID 126822242
2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
CID 175832726

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid?
The IUPAC name of 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid (CID 589696) is 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid?
The InChIKey is XIIVRPXQRJKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO3/c12-10(13,14)7(11(15,16)17)8(19)18-6-4-2-1-3-5(6)9(20)21/h1-4,7H,(H,18,19)(H,20,21).
What are the key properties of 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid?
2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 589696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).