3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid

C15H19FN2O2 — CID 65265482

IUPAC3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1cc(F)ccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C15H19FN2O2/c1-14(2,13(19)20)15(3,4)18-9-11-7-12(16)6-5-10(11)8-17/h5-7,18H,9H2,1-4H3,(H,19,20)
InChIKeyBXIGVOCXLPQZQC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.68
Rot. Bonds5

About 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265482) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265482
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1cc(F)ccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C15H19FN2O2/c1-14(2,13(19)20)15(3,4)18-9-11-7-12(16)6-5-10(11)8-17/h5-7,18H,9H2,1-4H3,(H,19,20)
InChIKeyBXIGVOCXLPQZQC-UHFFFAOYSA-N
XLogP2.68
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 103760771
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 106146937
3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65264867
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 65265482) is 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1cc(F)ccc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is BXIGVOCXLPQZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-14(2,13(19)20)15(3,4)18-9-11-7-12(16)6-5-10(11)8-17/h5-7,18H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).