3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid

C10H11ClFNO2 — CID 112652700

IUPAC3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(F)c1Cl
InChIInChI=1S/C10H11ClFNO2/c11-10-7(2-1-3-8(10)12)6-13-5-4-9(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyPZNWBIWIHQJUNO-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.04
Rot. Bonds5

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

3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid (PubChem CID 112652700) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
PubChem CID112652700
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(F)c1Cl
InChIInChI=1S/C10H11ClFNO2/c11-10-7(2-1-3-8(10)12)6-13-5-4-9(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyPZNWBIWIHQJUNO-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.04
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

6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 112652751
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
1-[(2-chloro-3-fluorophenyl)methylamino]-2-methylpropan-2-ol
CID 112652111
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid
CID 112652752
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 113490461

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid (CID 112652700) is 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid?
The InChIKey is PZNWBIWIHQJUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-10-7(2-1-3-8(10)12)6-13-5-4-9(14)15/h1-3,13H,4-6H2,(H,14,15).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid?
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid has a molecular weight of 231.65 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 112652700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).