2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid

C14H17FN2O2 — CID 64770461

IUPAC2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1cc(F)ccc1C#N)C(=O)O
InChIInChI=1S/C14H17FN2O2/c1-3-6-14(2,13(18)19)17-9-11-7-12(15)5-4-10(11)8-16/h4-5,7,17H,3,6,9H2,1-2H3,(H,18,19)
InChIKeyYRNLLFRYVOUQIW-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.43
Rot. Bonds6

About 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid

2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid (PubChem CID 64770461) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
PubChem CID64770461
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1cc(F)ccc1C#N)C(=O)O
InChIInChI=1S/C14H17FN2O2/c1-3-6-14(2,13(18)19)17-9-11-7-12(15)5-4-10(11)8-16/h4-5,7,17H,3,6,9H2,1-2H3,(H,18,19)
InChIKeyYRNLLFRYVOUQIW-UHFFFAOYSA-N
XLogP2.43
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
2-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpentanoic acid
CID 65055742
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 103760771
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 106146937
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 114489048
2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
CID 63882556
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid (CID 64770461) is 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1cc(F)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid?
The InChIKey is YRNLLFRYVOUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-3-6-14(2,13(18)19)17-9-11-7-12(15)5-4-10(11)8-16/h4-5,7,17H,3,6,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid?
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 64770461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).