2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide

C13H16FN3O — CID 54953624

IUPAC2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)NCc1cc(C#N)ccc1F
InChIInChI=1S/C13H16FN3O/c1-3-16-13(18)9(2)17-8-11-6-10(7-15)4-5-12(11)14/h4-6,9,17H,3,8H2,1-2H3,(H,16,18)
InChIKeySPPLWYHCDYNFMI-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.31
Rot. Bonds5

About 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide

2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide (PubChem CID 54953624) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
PubChem CID54953624
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)NCc1cc(C#N)ccc1F
InChIInChI=1S/C13H16FN3O/c1-3-16-13(18)9(2)17-8-11-6-10(7-15)4-5-12(11)14/h4-6,9,17H,3,8H2,1-2H3,(H,16,18)
InChIKeySPPLWYHCDYNFMI-UHFFFAOYSA-N
XLogP1.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 83178013
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
N-ethyl-2-[(2-hydroxyphenyl)methylamino]propanamide
CID 18546205
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111482961
1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
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CID 86777917

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide (CID 54953624) is 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide is CCNC(=O)C(C)NCc1cc(C#N)ccc1F.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide?
The InChIKey is SPPLWYHCDYNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-16-13(18)9(2)17-8-11-6-10(7-15)4-5-12(11)14/h4-6,9,17H,3,8H2,1-2H3,(H,16,18).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide?
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide has a molecular weight of 249.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide is sourced from PubChem (CID 54953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).