3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid

C13H17F2NO2 — CID 84750047

IUPAC3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
SMILESCC(Cc1ccc(F)c(F)c1)N(C)CCC(=O)O
InChIInChI=1S/C13H17F2NO2/c1-9(16(2)6-5-13(17)18)7-10-3-4-11(14)12(15)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)
InChIKeyUYHZUQQMXVHDTB-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.30
Rot. Bonds6

About 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid

3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid (PubChem CID 84750047) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
PubChem CID84750047
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
SMILESCC(Cc1ccc(F)c(F)c1)N(C)CCC(=O)O
InChIInChI=1S/C13H17F2NO2/c1-9(16(2)6-5-13(17)18)7-10-3-4-11(14)12(15)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)
InChIKeyUYHZUQQMXVHDTB-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
CID 122037359
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207847

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid (CID 84750047) is 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid is CC(Cc1ccc(F)c(F)c1)N(C)CCC(=O)O.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid?
The InChIKey is UYHZUQQMXVHDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9(16(2)6-5-13(17)18)7-10-3-4-11(14)12(15)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid?
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 84750047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).