2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide

C16H12BrFN2O — CID 80999969

IUPAC2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H12BrFN2O/c1-10-2-5-14(17)13(6-10)16(21)20-9-12-4-3-11(8-19)7-15(12)18/h2-7H,9H2,1H3,(H,20,21)
InChIKeySJIJTRKXGQOAJX-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.70
Rot. Bonds3

About 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide

2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide (PubChem CID 80999969) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
PubChem CID80999969
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H12BrFN2O/c1-10-2-5-14(17)13(6-10)16(21)20-9-12-4-3-11(8-19)7-15(12)18/h2-7H,9H2,1H3,(H,20,21)
InChIKeySJIJTRKXGQOAJX-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
4-bromo-2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359737
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55190908
2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide
CID 81008344
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-5-methylbenzamide
CID 80978985
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
2,6-dichloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359520
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide (CID 80999969) is 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide?
The InChIKey is SJIJTRKXGQOAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-10-2-5-14(17)13(6-10)16(21)20-9-12-4-3-11(8-19)7-15(12)18/h2-7H,9H2,1H3,(H,20,21).
What are the key properties of 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide?
2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide has a molecular weight of 347.19 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 80999969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).