2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride

C10H13ClFNO2 — CID 42935481

IUPAC2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride
SMILESCC(NCc1cccc(F)c1)C(=O)O.Cl
InChIInChI=1S/C10H12FNO2.ClH/c1-7(10(13)14)12-6-8-3-2-4-9(11)5-8;/h2-5,7,12H,6H2,1H3,(H,13,14);1H
InChIKeyHMKHNQRLIWCIHH-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.81
Rot. Bonds4

About 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride

2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride (PubChem CID 42935481) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride
PubChem CID42935481
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride
SMILESCC(NCc1cccc(F)c1)C(=O)O.Cl
InChIInChI=1S/C10H12FNO2.ClH/c1-7(10(13)14)12-6-8-3-2-4-9(11)5-8;/h2-5,7,12H,6H2,1H3,(H,13,14);1H
InChIKeyHMKHNQRLIWCIHH-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(Phenylmethyl)aspartic acid
CID 21714
2-(Benzylamino)acetic acid
CID 86965
2-Methyl-3-(1-phenylethylamino)propanoic acid
CID 2826778
N-Benzyl-beta-alanine
CID 225173
N-Benzylglycine Hydrochloride
CID 2756624
2-(4-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827731
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
(S)2-Benzylamino-3-mercapto-propionic acid
CID 11052950
2-Benzylamino-3-mercapto-propionic acid
CID 15366953
2-(Phenethylamino)acetic acid
CID 242245
(2S)-2-(benzylamino)-3-hydroxypropanoic acid
CID 853606

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride (CID 42935481) is 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride is CC(NCc1cccc(F)c1)C(=O)O.Cl.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride?
The InChIKey is HMKHNQRLIWCIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2.ClH/c1-7(10(13)14)12-6-8-3-2-4-9(11)5-8;/h2-5,7,12H,6H2,1H3,(H,13,14);1H.
What are the key properties of 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride?
2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride has a molecular weight of 233.67 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 42935481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).