2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid

C12H12F3NO3 — CID 81369137

IUPAC2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-12(2,11(18)19)5-16-10(17)6-3-7(13)9(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySNPLZSAZYFCGSM-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.94
Rot. Bonds4

About 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid

2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid (PubChem CID 81369137) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
PubChem CID81369137
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-12(2,11(18)19)5-16-10(17)6-3-7(13)9(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySNPLZSAZYFCGSM-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
CID 106139619
3,4,5-trifluoro-N-[2-(methanesulfonamido)-2-methylpropyl]benzamide
CID 63862461
N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
CID 106253344
3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 120687898
3-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249228
2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid
CID 114819150
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
3-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113307764
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528204
3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368177
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249379

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid (CID 81369137) is 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid is CC(C)(CNC(=O)c1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid?
The InChIKey is SNPLZSAZYFCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-12(2,11(18)19)5-16-10(17)6-3-7(13)9(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid?
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.94, 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-[(3,4,5-trifluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 81369137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).