2-acetyl-6-amino-4-(difluoromethyl)benzonitrile

C10H8F2N2O — CID 170995908

IUPAC2-acetyl-6-amino-4-(difluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)F)cc(N)c1C#N
InChIInChI=1S/C10H8F2N2O/c1-5(15)7-2-6(10(11)12)3-9(14)8(7)4-13/h2-3,10H,14H2,1H3
InChIKeyGWSQSDTZLBXNGO-UHFFFAOYSA-N
MW210.18 g/mol
LogP2.28
Rot. Bonds2

About 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile

2-acetyl-6-amino-4-(difluoromethyl)benzonitrile (PubChem CID 170995908) has the molecular formula C10H8F2N2O and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-6-amino-4-(difluoromethyl)benzonitrile
PubChem CID170995908
Molecular FormulaC10H8F2N2O
Molecular Weight210.18 g/mol
Exact Mass210.06
IUPAC Name2-acetyl-6-amino-4-(difluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)F)cc(N)c1C#N
InChIInChI=1S/C10H8F2N2O/c1-5(15)7-2-6(10(11)12)3-9(14)8(7)4-13/h2-3,10H,14H2,1H3
InChIKeyGWSQSDTZLBXNGO-UHFFFAOYSA-N
XLogP2.28
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
6-acetyl-3-amino-2-(difluoromethyl)benzonitrile
CID 170995714
2-acetyl-4-amino-6-fluorobenzonitrile
CID 171011168
1-[2-amino-4-(difluoromethyl)-6-hydroxyphenyl]ethanone
CID 170995809
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733
1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131569733
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile (CID 170995908) is 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile is CC(=O)c1cc(C(F)F)cc(N)c1C#N.
What is the InChIKey of 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile?
The InChIKey is GWSQSDTZLBXNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O/c1-5(15)7-2-6(10(11)12)3-9(14)8(7)4-13/h2-3,10H,14H2,1H3.
What are the key properties of 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile?
2-acetyl-6-amino-4-(difluoromethyl)benzonitrile has a molecular weight of 210.18 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-amino-4-(difluoromethyl)benzonitrile is sourced from PubChem (CID 170995908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).