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

C12H15ClFNO2 — CID 82214526

IUPAC3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(Cl)c1ccc(F)cc1
InChIInChI=1S/C12H15ClFNO2/c1-15(7-6-12(16)17)8-11(13)9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyCCIVOBYFIHHMPA-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.51
Rot. Bonds6

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

3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid (PubChem CID 82214526) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
PubChem CID82214526
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(Cl)c1ccc(F)cc1
InChIInChI=1S/C12H15ClFNO2/c1-15(7-6-12(16)17)8-11(13)9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyCCIVOBYFIHHMPA-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid
CID 82313139
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
5-chloro-5-(4-fluorophenyl)pentan-2-one
CID 82126925
2-[[2-chloro-2-(4-fluorophenyl)ethyl]-(2-hydroxyethyl)amino]ethanol
CID 82214488
(2S)-2-chloro-N-[(2S)-2-chloro-2-phenylethyl]-N-methyl-2-phenylethanamine
CID 97292301
3-[[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911512
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
4-acetamido-4-(4-fluorophenyl)butanoic acid
CID 110671651
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
CID 82216140
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid (CID 82214526) is 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid?
The InChIKey is CCIVOBYFIHHMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-15(7-6-12(16)17)8-11(13)9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid?
3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82214526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).