3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile

C10H6ClF2NO2 — CID 171001218

IUPAC3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
SMILESCC(=O)c1c(OC(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C10H6ClF2NO2/c1-5(15)8-7(16-10(12)13)3-2-6(4-14)9(8)11/h2-3,10H,1H3
InChIKeyULQHVMQFIDJTSE-UHFFFAOYSA-N
MW245.61 g/mol
LogP3.02
Rot. Bonds3

About 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile

3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile (PubChem CID 171001218) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
PubChem CID171001218
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
SMILESCC(=O)c1c(OC(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C10H6ClF2NO2/c1-5(15)8-7(16-10(12)13)3-2-6(4-14)9(8)11/h2-3,10H,1H3
InChIKeyULQHVMQFIDJTSE-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 118479174
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
1-[2-bromo-3-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131586320
1-[2-bromo-6-chloro-3-(difluoromethoxy)phenyl]ethanone
CID 131586322
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
CID 171001262
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile?
The IUPAC name of 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile (CID 171001218) is 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile?
The canonical SMILES for 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile is CC(=O)c1c(OC(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile?
The InChIKey is ULQHVMQFIDJTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c1-5(15)8-7(16-10(12)13)3-2-6(4-14)9(8)11/h2-3,10H,1H3.
What are the key properties of 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile?
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile has a molecular weight of 245.61 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 171001218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).