3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid

C13H16F2N2O3 — CID 122090864

IUPAC3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C13H16F2N2O3/c1-13(14,15)9-4-3-5-10(8-9)16-12(20)17(2)7-6-11(18)19/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCHLQLPJSDDDNSX-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.74
Rot. Bonds5

About 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid

3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122090864) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122090864
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C13H16F2N2O3/c1-13(14,15)9-4-3-5-10(8-9)16-12(20)17(2)7-6-11(18)19/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCHLQLPJSDDDNSX-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
CID 122089428
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid
CID 138056835
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid (CID 122090864) is 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is CHLQLPJSDDDNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-13(14,15)9-4-3-5-10(8-9)16-12(20)17(2)7-6-11(18)19/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid?
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122090864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).