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

C10H6BrF2NO2 — CID 171000692

IUPAC3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
SMILESCC(=O)c1ccc(Br)c(C#N)c1OC(F)F
InChIInChI=1S/C10H6BrF2NO2/c1-5(15)6-2-3-8(11)7(4-14)9(6)16-10(12)13/h2-3,10H,1H3
InChIKeyTVDWEHJQAPPKIZ-UHFFFAOYSA-N
MW290.06 g/mol
LogP3.12
Rot. Bonds3

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

3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile (PubChem CID 171000692) has the molecular formula C10H6BrF2NO2 and a molecular weight of 290.06 g/mol. Its IUPAC name is 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
PubChem CID171000692
Molecular FormulaC10H6BrF2NO2
Molecular Weight290.06 g/mol
Exact Mass288.95
IUPAC Name3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
SMILESCC(=O)c1ccc(Br)c(C#N)c1OC(F)F
InChIInChI=1S/C10H6BrF2NO2/c1-5(15)6-2-3-8(11)7(4-14)9(6)16-10(12)13/h2-3,10H,1H3
InChIKeyTVDWEHJQAPPKIZ-UHFFFAOYSA-N
XLogP3.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893
1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260
1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
CID 171006600
1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
1-[6-amino-3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171026919

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile?
The IUPAC name of 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile (CID 171000692) is 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile?
The canonical SMILES for 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile is CC(=O)c1ccc(Br)c(C#N)c1OC(F)F.
What is the InChIKey of 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile?
The InChIKey is TVDWEHJQAPPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO2/c1-5(15)6-2-3-8(11)7(4-14)9(6)16-10(12)13/h2-3,10H,1H3.
What are the key properties of 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile?
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile has a molecular weight of 290.06 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 171000692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).