N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide

C13H14BrFN2O — CID 115188370

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide
SMILESCCC(C#N)C(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2O/c1-3-9(7-16)13(18)17(2)8-10-6-11(14)4-5-12(10)15/h4-6,9H,3,8H2,1-2H3
InChIKeyCNHZZUNRWOEMID-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.10
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide

N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide (PubChem CID 115188370) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide
PubChem CID115188370
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide
SMILESCCC(C#N)C(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2O/c1-3-9(7-16)13(18)17(2)8-10-6-11(14)4-5-12(10)15/h4-6,9H,3,8H2,1-2H3
InChIKeyCNHZZUNRWOEMID-UHFFFAOYSA-N
XLogP3.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
CID 166372216
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180686
2-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 134053978
2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide
CID 115188435
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-2-phenoxypropanamide
CID 55580788
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
CID 115231860
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide (CID 115188370) is N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide is CCC(C#N)C(=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide?
The InChIKey is CNHZZUNRWOEMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-3-9(7-16)13(18)17(2)8-10-6-11(14)4-5-12(10)15/h4-6,9H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide has a molecular weight of 313.17 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide is sourced from PubChem (CID 115188370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).