2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid

C10H11ClFNO2 — CID 141214052

IUPAC2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESNCC(Cc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C10H11ClFNO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)
InChIKeyKTJJMLLMGFRXHS-UHFFFAOYSA-N
MW231.65 g/mol
LogP1.68
Rot. Bonds4

About 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid

2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 141214052) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
PubChem CID141214052
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESNCC(Cc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C10H11ClFNO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)
InChIKeyKTJJMLLMGFRXHS-UHFFFAOYSA-N
XLogP1.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid (CID 141214052) is 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid is NCC(Cc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is KTJJMLLMGFRXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 231.65 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 141214052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).