3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide

C14H18FN3O — CID 106277183

IUPAC3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1cccc(C#N)c1F
InChIInChI=1S/C14H18FN3O/c1-14(2,13(19)17-3)9-18-8-11-6-4-5-10(7-16)12(11)15/h4-6,18H,8-9H2,1-3H3,(H,17,19)
InChIKeyDKNJXZIOUCQKOA-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.56
Rot. Bonds5

About 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide

3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide (PubChem CID 106277183) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
PubChem CID106277183
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1cccc(C#N)c1F
InChIInChI=1S/C14H18FN3O/c1-14(2,13(19)17-3)9-18-8-11-6-4-5-10(7-16)12(11)15/h4-6,18H,8-9H2,1-3H3,(H,17,19)
InChIKeyDKNJXZIOUCQKOA-UHFFFAOYSA-N
XLogP1.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile
CID 106147485
2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 106246974
3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113357962
3-[(3-chloro-2-hydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103923775
N,2,2-trimethyl-3-[(2-nitrophenyl)methylamino]propanamide
CID 103824411
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide (CID 106277183) is 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNCc1cccc(C#N)c1F.
What is the InChIKey of 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide?
The InChIKey is DKNJXZIOUCQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-14(2,13(19)17-3)9-18-8-11-6-4-5-10(7-16)12(11)15/h4-6,18H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide?
3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide has a molecular weight of 263.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106277183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).