2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid

C11H13ClFNO2 — CID 65059781

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO2/c1-7(11(15)16)14(2)6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyGSCVLCBHGOBLRY-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 65059781) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID65059781
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO2/c1-7(11(15)16)14(2)6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyGSCVLCBHGOBLRY-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid (CID 65059781) is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is GSCVLCBHGOBLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-7(11(15)16)14(2)6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid?
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 65059781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).