4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid

C12H15ClFNO2 — CID 114454951

IUPAC4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-15(4-2-3-12(16)17)8-9-5-10(13)7-11(14)6-9/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeySYECLWORXISUBW-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.78
Rot. Bonds6

About 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid

4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 114454951) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID114454951
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-15(4-2-3-12(16)17)8-9-5-10(13)7-11(14)6-9/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeySYECLWORXISUBW-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 79701722
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
CID 2757592
3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
CID 114454911
N-[(3-chloro-5-fluorophenyl)methyl]-N-methylethanamine
CID 130637213
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid (CID 114454951) is 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is SYECLWORXISUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-15(4-2-3-12(16)17)8-9-5-10(13)7-11(14)6-9/h5-7H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid?
4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 114454951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).