(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid

C10H11F2NO2 — CID 83195012

IUPAC(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H11F2NO2/c1-6(10(14)15)13-5-7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyVNWAAMLUIYORQN-LURJTMIESA-N
MW215.20 g/mol
LogP1.53
Rot. Bonds4

About (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid

(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid (PubChem CID 83195012) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
PubChem CID83195012
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H11F2NO2/c1-6(10(14)15)13-5-7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyVNWAAMLUIYORQN-LURJTMIESA-N
XLogP1.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
2-[(3,4-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057983
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid (CID 83195012) is (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid is C[C@H](NCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid?
The InChIKey is VNWAAMLUIYORQN-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-6(10(14)15)13-5-7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid?
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid has a molecular weight of 215.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 83195012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).