5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide

C12H12BrFN2O — CID 60955236

IUPAC5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
SMILESCCN(CCC#N)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFN2O/c1-2-16(7-3-6-15)12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,2-3,7H2,1H3
InChIKeyAKBDCYPFCWAZFI-UHFFFAOYSA-N
MW299.14 g/mol
LogP2.96
Rot. Bonds4

About 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide

5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide (PubChem CID 60955236) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
PubChem CID60955236
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
SMILESCCN(CCC#N)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFN2O/c1-2-16(7-3-6-15)12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,2-3,7H2,1H3
InChIKeyAKBDCYPFCWAZFI-UHFFFAOYSA-N
XLogP2.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
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4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
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4-bromo-N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 60740683
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975
5-amino-N-(2-cyanoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 102705262
5-bromo-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 24691608
N-(2-cyanoethyl)-N-ethyl-2-hydroxy-5-iodobenzamide
CID 103873674
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide?
The IUPAC name of 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide (CID 60955236) is 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide?
The canonical SMILES for 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide is CCN(CCC#N)C(=O)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide?
The InChIKey is AKBDCYPFCWAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c1-2-16(7-3-6-15)12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide?
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide has a molecular weight of 299.14 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 60955236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).