6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile

C10H6BrF2NO — CID 171000737

IUPAC6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(Br)c(C(F)F)c1C#N
InChIInChI=1S/C10H6BrF2NO/c1-5(15)6-2-3-8(11)9(10(12)13)7(6)4-14/h2-3,10H,1H3
InChIKeyBPCVDLUZPJMSAK-UHFFFAOYSA-N
MW274.06 g/mol
LogP3.46
Rot. Bonds2

About 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile

6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile (PubChem CID 171000737) has the molecular formula C10H6BrF2NO and a molecular weight of 274.06 g/mol. Its IUPAC name is 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
PubChem CID171000737
Molecular FormulaC10H6BrF2NO
Molecular Weight274.06 g/mol
Exact Mass272.96
IUPAC Name6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(Br)c(C(F)F)c1C#N
InChIInChI=1S/C10H6BrF2NO/c1-5(15)6-2-3-8(11)9(10(12)13)7(6)4-14/h2-3,10H,1H3
InChIKeyBPCVDLUZPJMSAK-UHFFFAOYSA-N
XLogP3.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-acetyl-3-amino-2-(difluoromethyl)benzonitrile
CID 170995714
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692
6-acetyl-3-bromo-2-(difluoromethyl)benzaldehyde
CID 171001474
2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
CID 119021306
6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
CID 131257448
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone
CID 131329067
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
1-[2-bromo-3-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171000631
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile?
The IUPAC name of 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile (CID 171000737) is 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile.
What is the SMILES notation for 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile?
The canonical SMILES for 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile is CC(=O)c1ccc(Br)c(C(F)F)c1C#N.
What is the InChIKey of 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile?
The InChIKey is BPCVDLUZPJMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO/c1-5(15)6-2-3-8(11)9(10(12)13)7(6)4-14/h2-3,10H,1H3.
What are the key properties of 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile?
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile has a molecular weight of 274.06 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile is sourced from PubChem (CID 171000737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).