4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide

C13H12BrF3N2O — CID 81449651

IUPAC4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2O/c1-7(2)11(6-18)19-12(20)8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7,11H,1-2H3,(H,19,20)
InChIKeyNUMAEEDWVDIEQE-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.75
Rot. Bonds3

About 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide

4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 81449651) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
PubChem CID81449651
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2O/c1-7(2)11(6-18)19-12(20)8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7,11H,1-2H3,(H,19,20)
InChIKeyNUMAEEDWVDIEQE-UHFFFAOYSA-N
XLogP3.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81448480
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
N-(1-cyano-2-methylpropyl)-4-fluorobenzamide
CID 63929792
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
4-bromo-N-(1-ethoxypropan-2-yl)-3-(trifluoromethyl)benzamide
CID 81448376
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596
4-bromo-N-(3-cyanothiophen-2-yl)-3-(trifluoromethyl)benzamide
CID 81468993
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
N-(1-cyano-2-methylpropyl)-3,5-dimethoxybenzamide
CID 63931261

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide (CID 81449651) is 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide is CC(C)C(C#N)NC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide?
The InChIKey is NUMAEEDWVDIEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-7(2)11(6-18)19-12(20)8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7,11H,1-2H3,(H,19,20).
What are the key properties of 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 349.15 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 81449651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).