4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide

C14H16BrFN2O — CID 60699445

IUPAC4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC#N)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O/c1-10(2)9-18(7-3-6-17)14(19)12-5-4-11(15)8-13(12)16/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyVVOXHUCHFYWZBJ-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.60
Rot. Bonds5

About 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide

4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 60699445) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide
PubChem CID60699445
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC#N)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O/c1-10(2)9-18(7-3-6-17)14(19)12-5-4-11(15)8-13(12)16/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyVVOXHUCHFYWZBJ-UHFFFAOYSA-N
XLogP3.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-fluoro-N,N-bis(3-methylbutyl)benzamide
CID 63525644
5-amino-N-(2-cyanoethyl)-2,4-difluoro-N-(2-methylpropyl)benzamide
CID 61115858
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
CID 60955236
2-amino-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzamide
CID 62662075
5-chloro-N-(2-cyanoethyl)-2-hydroxy-N-(2-methylpropyl)benzamide
CID 60654559
5-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 63237207
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
CID 61050993
2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide
CID 107026865
2,4-dibromo-N,N-bis(2-methylpropyl)benzamide
CID 107951816
3-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 62734954
4-bromo-N-cyclopentyl-2-fluoro-N-(2-methylpropyl)benzamide
CID 112725824

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide (CID 60699445) is 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CCC#N)C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is VVOXHUCHFYWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-10(2)9-18(7-3-6-17)14(19)12-5-4-11(15)8-13(12)16/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide?
4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 327.20 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 60699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).