2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid

C11H13ClFNO2 — CID 114454928

IUPAC2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-7(11(15)16)14(2)6-8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyHQCWALDYTVAXSE-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid

2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 114454928) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID114454928
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-7(11(15)16)14(2)6-8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyHQCWALDYTVAXSE-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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Related Compounds

4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 114454951
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
(2S)-2-[(3,5-dichlorophenyl)methyl-methylamino]propanamide
CID 94190668
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879
N-[(3-chloro-5-fluorophenyl)methyl]-N-methylethanamine
CID 130637213
2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 79426680
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid
CID 122036895
2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 119134927

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid (CID 114454928) is 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is HQCWALDYTVAXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-7(11(15)16)14(2)6-8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
2-[(3-chloro-5-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-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 114454928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).