2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid

C13H14F3NO3 — CID 63705318

IUPAC2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-8(18)17(3)12(2,11(19)20)9-4-6-10(7-5-9)13(14,15)16/h4-7H,1-3H3,(H,19,20)
InChIKeyYZEUGGFABMWYIO-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.48
Rot. Bonds3

About 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid

2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 63705318) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID63705318
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-8(18)17(3)12(2,11(19)20)9-4-6-10(7-5-9)13(14,15)16/h4-7H,1-3H3,(H,19,20)
InChIKeyYZEUGGFABMWYIO-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
CID 63705313
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
2-[acetyl(methyl)amino]-2-(2-fluorophenyl)propanoic acid
CID 55232992
2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 62397044
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
CID 63704546
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 63702709
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
2-[acetyl(propan-2-yl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63703243
2-(dimethylamino)-2-pyridin-4-ylpropanoic acid
CID 43803131

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid (CID 63705318) is 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid is CC(=O)N(C)C(C)(C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is YZEUGGFABMWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-8(18)17(3)12(2,11(19)20)9-4-6-10(7-5-9)13(14,15)16/h4-7H,1-3H3,(H,19,20).
What are the key properties of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 63705318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).