3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid

C13H16F3NO2 — CID 3056725

IUPAC3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCC(=O)O
InChIInChI=1S/C13H16F3NO2/c1-9(17-6-5-12(18)19)7-10-3-2-4-11(8-10)13(14,15)16/h2-4,8-9,17H,5-7H2,1H3,(H,18,19)
InChIKeyLJVORJAPWGQYJR-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.70
Rot. Bonds6

About 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid

3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid (PubChem CID 3056725) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
PubChem CID3056725
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCC(=O)O
InChIInChI=1S/C13H16F3NO2/c1-9(17-6-5-12(18)19)7-10-3-2-4-11(8-10)13(14,15)16/h2-4,8-9,17H,5-7H2,1H3,(H,18,19)
InChIKeyLJVORJAPWGQYJR-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid (CID 3056725) is 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid is CC(Cc1cccc(C(F)(F)F)c1)NCCC(=O)O.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid?
The InChIKey is LJVORJAPWGQYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(17-6-5-12(18)19)7-10-3-2-4-11(8-10)13(14,15)16/h2-4,8-9,17H,5-7H2,1H3,(H,18,19).
What are the key properties of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid?
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid is sourced from PubChem (CID 3056725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).