N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide

C14H16BrFN2O — CID 115175246

IUPACN-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
SMILESCN(CCc1cc(Br)ccc1F)C(=O)C(C)(C)C#N
InChIInChI=1S/C14H16BrFN2O/c1-14(2,9-17)13(19)18(3)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7H2,1-3H3
InChIKeyQZVOXTSEVUVYHG-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.14
Rot. Bonds4

About N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide

N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide (PubChem CID 115175246) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
PubChem CID115175246
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
SMILESCN(CCc1cc(Br)ccc1F)C(=O)C(C)(C)C#N
InChIInChI=1S/C14H16BrFN2O/c1-14(2,9-17)13(19)18(3)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7H2,1-3H3
InChIKeyQZVOXTSEVUVYHG-UHFFFAOYSA-N
XLogP3.14
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
1-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190032
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
2-cyano-N-[(2,4-difluorophenyl)methyl]-N,2-dimethylpropanamide
CID 115175159
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129621
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide (CID 115175246) is N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide is CN(CCc1cc(Br)ccc1F)C(=O)C(C)(C)C#N.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide?
The InChIKey is QZVOXTSEVUVYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-14(2,9-17)13(19)18(3)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide?
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide has a molecular weight of 327.20 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide is sourced from PubChem (CID 115175246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).