5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile

C10H8F2N2O2 — CID 171028297

IUPAC5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
SMILESCC(=O)c1cc(C#N)c(N)c(OC(F)F)c1
InChIInChI=1S/C10H8F2N2O2/c1-5(15)6-2-7(4-13)9(14)8(3-6)16-10(11)12/h2-3,10H,14H2,1H3
InChIKeyDLOHZYUKUFQYOB-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.94
Rot. Bonds3

About 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile

5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile (PubChem CID 171028297) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
PubChem CID171028297
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
SMILESCC(=O)c1cc(C#N)c(N)c(OC(F)F)c1
InChIInChI=1S/C10H8F2N2O2/c1-5(15)6-2-7(4-13)9(14)8(3-6)16-10(11)12/h2-3,10H,14H2,1H3
InChIKeyDLOHZYUKUFQYOB-UHFFFAOYSA-N
XLogP1.94
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
5-amino-3-(difluoromethoxy)-2-methylbenzonitrile
CID 171013595
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
CID 131616126
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
1-[3-(difluoromethoxy)-5-ethyl-4-methylphenyl]ethanone
CID 171031742
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile?
The IUPAC name of 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile (CID 171028297) is 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile?
The canonical SMILES for 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile is CC(=O)c1cc(C#N)c(N)c(OC(F)F)c1.
What is the InChIKey of 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile?
The InChIKey is DLOHZYUKUFQYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c1-5(15)6-2-7(4-13)9(14)8(3-6)16-10(11)12/h2-3,10H,14H2,1H3.
What are the key properties of 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile?
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile has a molecular weight of 226.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 171028297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).