3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid

C12H15F2NO2 — CID 154398395

IUPAC3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
SMILESCc1cccc(N(CCC(=O)O)CC(F)F)c1
InChIInChI=1S/C12H15F2NO2/c1-9-3-2-4-10(7-9)15(8-11(13)14)6-5-12(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,16,17)
InChIKeyVYEFSFJLGLWSBB-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.54
Rot. Bonds6

About 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid

3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid (PubChem CID 154398395) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
PubChem CID154398395
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
SMILESCc1cccc(N(CCC(=O)O)CC(F)F)c1
InChIInChI=1S/C12H15F2NO2/c1-9-3-2-4-10(7-9)15(8-11(13)14)6-5-12(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,16,17)
InChIKeyVYEFSFJLGLWSBB-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-[3-methyl-N-(2-morpholin-4-ylethyl)anilino]propanoic acid
CID 82320048
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
3-[ethyl-[ethyl-(3-methylphenyl)carbamoyl]amino]propanoic acid
CID 61207119
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
2-[3-methyl-N-(2-methylpropyl)anilino]ethanol
CID 91509745
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid (CID 154398395) is 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid is Cc1cccc(N(CCC(=O)O)CC(F)F)c1.
What is the InChIKey of 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid?
The InChIKey is VYEFSFJLGLWSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-9-3-2-4-10(7-9)15(8-11(13)14)6-5-12(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid?
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid is sourced from PubChem (CID 154398395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).