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

C11H13ClFNO2 — CID 115630959

IUPAC3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-14(5-4-11(15)16)7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyYVJUKECJQDREGE-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.39
Rot. Bonds5

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

3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 115630959) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID115630959
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-14(5-4-11(15)16)7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyYVJUKECJQDREGE-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-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 114859419
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012063
2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid (CID 115630959) is 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is YVJUKECJQDREGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-14(5-4-11(15)16)7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid?
3-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 115630959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).