(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid

C17H19F3N2O2 — CID 161490780

IUPAC(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid
SMILESCC(Nc1ccc(F)c(F)c1F)C(=O)O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C9H8F3NO2.C8H11N/c1-4(9(14)15)13-6-3-2-5(10)7(11)8(6)12;1-7(9)8-5-3-2-4-6-8/h2-4,13H,1H3,(H,14,15);2-7H,9H2,1H3/t;7-/m.1/s1
InChIKeyWFOPSOLULKNXDH-HMZWWLAASA-N
MW340.35 g/mol
LogP3.70
Rot. Bonds4

About (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid

(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid (PubChem CID 161490780) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid.

Molecular Properties

Compound Name(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid
PubChem CID161490780
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid
SMILESCC(Nc1ccc(F)c(F)c1F)C(=O)O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C9H8F3NO2.C8H11N/c1-4(9(14)15)13-6-3-2-5(10)7(11)8(6)12;1-7(9)8-5-3-2-4-6-8/h2-4,13H,1H3,(H,14,15);2-7H,9H2,1H3/t;7-/m.1/s1
InChIKeyWFOPSOLULKNXDH-HMZWWLAASA-N
XLogP3.70
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
fluorobenzene;2-hydroxyacetic acid;1-phenylethanamine
CID 173397063
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108946029
2-(2-aminoanilino)propanoic acid
CID 67237083
2-(2,3-difluoroanilino)propanamide
CID 61075391
(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
CID 174417631
methanol;molecular fluorine;1-phenylethanamine;hydrate
CID 144635435
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
CID 7571839
2,3,4-trifluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43192515
ethane;(1R)-1-phenylethanamine
CID 142977390

Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid?
The IUPAC name of (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid (CID 161490780) is (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid.
What is the SMILES notation for (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid?
The canonical SMILES for (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid is CC(Nc1ccc(F)c(F)c1F)C(=O)O.C[C@@H](N)c1ccccc1.
What is the InChIKey of (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid?
The InChIKey is WFOPSOLULKNXDH-HMZWWLAASA-N. The full InChI is InChI=1S/C9H8F3NO2.C8H11N/c1-4(9(14)15)13-6-3-2-5(10)7(11)8(6)12;1-7(9)8-5-3-2-4-6-8/h2-4,13H,1H3,(H,14,15);2-7H,9H2,1H3/t;7-/m.1/s1.
What are the key properties of (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid?
(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid has a molecular weight of 340.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid is sourced from PubChem (CID 161490780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).