3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid

C17H17F2NO2 — CID 82317425

IUPAC3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc(F)cc1)c1ccccc1F)C(=O)O
InChIInChI=1S/C17H17F2NO2/c1-12(17(21)22)10-20(16-5-3-2-4-15(16)19)11-13-6-8-14(18)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyWGOYPSDUNOYCMD-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.69
Rot. Bonds6

About 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid

3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid (PubChem CID 82317425) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
PubChem CID82317425
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc(F)cc1)c1ccccc1F)C(=O)O
InChIInChI=1S/C17H17F2NO2/c1-12(17(21)22)10-20(16-5-3-2-4-15(16)19)11-13-6-8-14(18)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyWGOYPSDUNOYCMD-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
CID 82320080
N'-(2-fluorophenyl)-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 28771458
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid (CID 82317425) is 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid is CC(CN(Cc1ccc(F)cc1)c1ccccc1F)C(=O)O.
What is the InChIKey of 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid?
The InChIKey is WGOYPSDUNOYCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-12(17(21)22)10-20(16-5-3-2-4-15(16)19)11-13-6-8-14(18)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid?
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid has a molecular weight of 305.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82317425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).