3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C13H16F3NO3 — CID 65235458

IUPAC3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCCNC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-2-7-17-11(8-12(18)19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,11,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyNIYADMXTBWTXPS-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.10
Rot. Bonds7

About 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 65235458) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID65235458
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCCNC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-2-7-17-11(8-12(18)19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,11,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyNIYADMXTBWTXPS-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115832666
3-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 115782110
(3S)-3-phenyl-3-(propylamino)propanoic acid
CID 66918405
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189880
3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189903
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189897
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
3-[(2-pyrazol-1-ylacetyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189866
N-ethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 114980102
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 65235458) is 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CCCNC(CC(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is NIYADMXTBWTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-7-17-11(8-12(18)19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,11,17H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 65235458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).