2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid

C13H16F3NO2 — CID 103250367

IUPAC2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-9(12(18)19)11-4-2-10(3-5-11)8-17-7-6-13(14,15)16/h2-5,9,17H,6-8H2,1H3,(H,18,19)
InChIKeyLBEQUERWJMQOJK-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid

2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid (PubChem CID 103250367) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
PubChem CID103250367
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-9(12(18)19)11-4-2-10(3-5-11)8-17-7-6-13(14,15)16/h2-5,9,17H,6-8H2,1H3,(H,18,19)
InChIKeyLBEQUERWJMQOJK-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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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Related Compounds

2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
CID 106294598
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
CID 103254652
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid
CID 15588665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid (CID 103250367) is 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid?
The InChIKey is LBEQUERWJMQOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(12(18)19)11-4-2-10(3-5-11)8-17-7-6-13(14,15)16/h2-5,9,17H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid?
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103250367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).