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

C11H13ClFNO2 — CID 102616813

IUPAC3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-14(5-4-11(15)16)7-8-6-9(13)2-3-10(8)12/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyHUUBASNNNOLLSG-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.39
Rot. Bonds5

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

3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 102616813) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID102616813
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-14(5-4-11(15)16)7-8-6-9(13)2-3-10(8)12/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyHUUBASNNNOLLSG-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791
1-[(2-chloro-5-fluorophenyl)methyl-methylamino]propan-2-ol
CID 102609429
3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 102620239
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid
CID 102616854
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid (CID 102616813) is 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is HUUBASNNNOLLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-14(5-4-11(15)16)7-8-6-9(13)2-3-10(8)12/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid?
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 102616813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).