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

C13H17ClFNO2 — CID 65060651

IUPAC3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc(Cl)c(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyGPLHRIQMJHEFDT-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.16
Rot. Bonds6

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

3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid (PubChem CID 65060651) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
PubChem CID65060651
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc(Cl)c(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyGPLHRIQMJHEFDT-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
CID 114025721
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
N-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxy-N,4-dimethylpentanamide
CID 75482755
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]butanoic acid
CID 65060900
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120873782
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 107886013

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid (CID 65060651) is 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid is CCN(Cc1ccc(Cl)c(F)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is GPLHRIQMJHEFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid?
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid has a molecular weight of 273.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 65060651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).