3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid

C12H12F3NO3 — CID 79796397

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-7-4-3-5-8(6-7)9(17)16-11(2,10(18)19)12(13,14)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyNOHJJPLWLRJRGX-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.13
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid (PubChem CID 79796397) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
PubChem CID79796397
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-7-4-3-5-8(6-7)9(17)16-11(2,10(18)19)12(13,14)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyNOHJJPLWLRJRGX-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
3,3,3-trifluoro-2-methyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 79795224
3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid
CID 167884610
N-(1-amino-2-methylpropan-2-yl)-3-methylbenzamide;hydrochloride
CID 119523789
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
3-methylbenzoic acid
CID 7418
3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 79796230
2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 81267773
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid (CID 79796397) is 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid is Cc1cccc(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid?
The InChIKey is NOHJJPLWLRJRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7-4-3-5-8(6-7)9(17)16-11(2,10(18)19)12(13,14)15/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 79796397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).