2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid

C13H17F2NO2 — CID 122036895

IUPAC2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid
SMILESCC(CN(C)C(C)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(7-16(3)9(2)13(17)18)10-4-11(14)6-12(15)5-10/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyXYHFKCFIGRCHNG-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid

2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid (PubChem CID 122036895) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid
PubChem CID122036895
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid
SMILESCC(CN(C)C(C)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(7-16(3)9(2)13(17)18)10-4-11(14)6-12(15)5-10/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyXYHFKCFIGRCHNG-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 138003566
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-(3,5-difluorophenyl)-2-(dimethylamino)acetic acid
CID 106531816
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
CID 69269835
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
2-(3,5-difluorophenyl)-4-methylpentanoic acid
CID 82081315
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
CID 139511058
2-(3,5-difluorophenyl)-2-methoxyacetic acid
CID 22392927
carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid
CID 66955357
2-(3-chloro-5-fluorophenyl)-N,N-dimethylpropan-1-amine
CID 170008911

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid (CID 122036895) is 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid is CC(CN(C)C(C)C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid?
The InChIKey is XYHFKCFIGRCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(7-16(3)9(2)13(17)18)10-4-11(14)6-12(15)5-10/h4-6,8-9H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid?
2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid is sourced from PubChem (CID 122036895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).