3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C15H12F3NO3 — CID 3764471

IUPAC3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)14(22)19-12(8-13(20)21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8H2,(H,19,22)(H,20,21)
InChIKeyOBZYGVHHXAUOGT-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.03
Rot. Bonds4

About 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 3764471) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID3764471
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)14(22)19-12(8-13(20)21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8H2,(H,19,22)(H,20,21)
InChIKeyOBZYGVHHXAUOGT-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
(3R)-3-[(3-methoxyazetidine-1-carbonyl)amino]-3-naphthalen-1-ylpropanoic acid
CID 167979218
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
3-naphthalen-1-ylbutanoic acid
CID 43211329
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
N,N'-bis(2-hydroxy-1-naphthalen-1-ylethyl)oxamide
CID 23140892
(3R)-3-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 167980238
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661
1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione
CID 174295450
(2R)-N-[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 101097136
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 3764471) is 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is OBZYGVHHXAUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-15(17,18)14(22)19-12(8-13(20)21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8H2,(H,19,22)(H,20,21).
What are the key properties of 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 311.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 3764471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).