2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide

C16H12BrFN2O — CID 60736786

IUPAC2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C16H12BrFN2O/c1-10(12-4-2-11(9-19)3-5-12)20-16(21)14-8-13(18)6-7-15(14)17/h2-8,10H,1H3,(H,20,21)
InChIKeyYNRQFQVUAWSZKY-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.95
Rot. Bonds3

About 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide

2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide (PubChem CID 60736786) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
PubChem CID60736786
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C16H12BrFN2O/c1-10(12-4-2-11(9-19)3-5-12)20-16(21)14-8-13(18)6-7-15(14)17/h2-8,10H,1H3,(H,20,21)
InChIKeyYNRQFQVUAWSZKY-UHFFFAOYSA-N
XLogP3.95
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 115297455
5-bromo-2-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 55582791
N-[1-(3-aminophenyl)ethyl]-2-bromo-5-fluorobenzamide
CID 43297707
2-bromo-4-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46579861
2-bromo-N-[1-(4-cyanophenyl)ethyl]furan-3-carboxamide
CID 106852686
2-bromo-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4782933
2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide
CID 43022804
4,5-dibromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-carboxamide
CID 47161738
N-[1-(4-cyanophenyl)ethyl]-2,5-dimethylthiophene-3-carboxamide
CID 47161800
3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 166182996
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
2-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluorobenzamide
CID 46684203

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide (CID 60736786) is 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide is CC(NC(=O)c1cc(F)ccc1Br)c1ccc(C#N)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide?
The InChIKey is YNRQFQVUAWSZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-10(12-4-2-11(9-19)3-5-12)20-16(21)14-8-13(18)6-7-15(14)17/h2-8,10H,1H3,(H,20,21).
What are the key properties of 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide?
2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide has a molecular weight of 347.19 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 60736786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).