4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid

C13H17ClFNO2 — CID 117045167

IUPAC4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
SMILESCc1cc(Cl)c(CN(C)CCCC(=O)O)cc1F
InChIInChI=1S/C13H17ClFNO2/c1-9-6-11(14)10(7-12(9)15)8-16(2)5-3-4-13(17)18/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyPAZJQRMDFGTLFO-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.08
Rot. Bonds6

About 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid

4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid (PubChem CID 117045167) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
PubChem CID117045167
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
SMILESCc1cc(Cl)c(CN(C)CCCC(=O)O)cc1F
InChIInChI=1S/C13H17ClFNO2/c1-9-6-11(14)10(7-12(9)15)8-16(2)5-3-4-13(17)18/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyPAZJQRMDFGTLFO-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
CID 115262157
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 115192854
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 114454951
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N-methyl-2-pyrrolidin-3-ylethanamine
CID 117045174

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid (CID 117045167) is 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid is Cc1cc(Cl)c(CN(C)CCCC(=O)O)cc1F.
What is the InChIKey of 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid?
The InChIKey is PAZJQRMDFGTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-9-6-11(14)10(7-12(9)15)8-16(2)5-3-4-13(17)18/h6-7H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid?
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid has a molecular weight of 273.74 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 117045167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).