2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid

C12H14F3NO2 — CID 79629024

IUPAC2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C)(CNc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-11(2,10(17)18)7-16-9-6-4-3-5-8(9)12(13,14)15/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyQSHQRHHYRDHYEY-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.23
Rot. Bonds4

About 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid

2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid (PubChem CID 79629024) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
PubChem CID79629024
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C)(CNc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-11(2,10(17)18)7-16-9-6-4-3-5-8(9)12(13,14)15/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyQSHQRHHYRDHYEY-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
2,2-dimethyl-3-(naphthalen-1-ylamino)propanoic acid
CID 79629217
3-[2-(dimethylamino)anilino]-2,2-dimethylpropanoic acid
CID 106759821
3-(2-tert-butylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644544
3-anilino-2,2-dimethylpropanoic acid
CID 13028386
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
1-(dimethylamino)-2-methyl-3-[2-(trifluoromethyl)anilino]propan-2-ol
CID 106145464
1-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109017301
3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81067136
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
3,3-dimethyl-5-oxo-5-[2-(trifluoromethyl)anilino]pentanoic acid
CID 60699495

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid (CID 79629024) is 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid is CC(C)(CNc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is QSHQRHHYRDHYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-11(2,10(17)18)7-16-9-6-4-3-5-8(9)12(13,14)15/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid?
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 79629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).