4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid

C14H18F3NO2 — CID 122035943

IUPAC4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCCC(=O)O
InChIInChI=1S/C14H18F3NO2/c1-10(18-7-3-6-13(19)20)8-11-4-2-5-12(9-11)14(15,16)17/h2,4-5,9-10,18H,3,6-8H2,1H3,(H,19,20)
InChIKeyXLDHOUZEQUEMKB-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.09
Rot. Bonds7

About 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid

4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid (PubChem CID 122035943) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid
PubChem CID122035943
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCCC(=O)O
InChIInChI=1S/C14H18F3NO2/c1-10(18-7-3-6-13(19)20)8-11-4-2-5-12(9-11)14(15,16)17/h2,4-5,9-10,18H,3,6-8H2,1H3,(H,19,20)
InChIKeyXLDHOUZEQUEMKB-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid (CID 122035943) is 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid is CC(Cc1cccc(C(F)(F)F)c1)NCCCC(=O)O.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid?
The InChIKey is XLDHOUZEQUEMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-10(18-7-3-6-13(19)20)8-11-4-2-5-12(9-11)14(15,16)17/h2,4-5,9-10,18H,3,6-8H2,1H3,(H,19,20).
What are the key properties of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid?
4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid is sourced from PubChem (CID 122035943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).