3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid

C12H11F6NO2 — CID 18426652

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO2/c13-11(14,15)8-3-7(6-19-2-1-10(20)21)4-9(5-8)12(16,17)18/h3-5,19H,1-2,6H2,(H,20,21)
InChIKeyNHFNQNROTZRAEM-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.29
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 18426652) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID18426652
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO2/c13-11(14,15)8-3-7(6-19-2-1-10(20)21)4-9(5-8)12(16,17)18/h3-5,19H,1-2,6H2,(H,20,21)
InChIKeyNHFNQNROTZRAEM-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.29
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

3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 115282805
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
CID 122496223
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 18426652) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid is O=C(O)CCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is NHFNQNROTZRAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO2/c13-11(14,15)8-3-7(6-19-2-1-10(20)21)4-9(5-8)12(16,17)18/h3-5,19H,1-2,6H2,(H,20,21).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid?
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 315.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 18426652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).