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

C10H8F2N2O — CID 170995869

IUPAC2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
SMILESCC(=O)c1c(N)cc(C(F)F)cc1C#N
InChIInChI=1S/C10H8F2N2O/c1-5(15)9-7(4-13)2-6(10(11)12)3-8(9)14/h2-3,10H,14H2,1H3
InChIKeyGIGMCZQQYUQMGW-UHFFFAOYSA-N
MW210.18 g/mol
LogP2.28
Rot. Bonds2

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

2-acetyl-3-amino-5-(difluoromethyl)benzonitrile (PubChem CID 170995869) has the molecular formula C10H8F2N2O and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
PubChem CID170995869
Molecular FormulaC10H8F2N2O
Molecular Weight210.18 g/mol
Exact Mass210.06
IUPAC Name2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
SMILESCC(=O)c1c(N)cc(C(F)F)cc1C#N
InChIInChI=1S/C10H8F2N2O/c1-5(15)9-7(4-13)2-6(10(11)12)3-8(9)14/h2-3,10H,14H2,1H3
InChIKeyGIGMCZQQYUQMGW-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

1-[2-amino-4-(difluoromethyl)-6-hydroxyphenyl]ethanone
CID 170995809
2-acetyl-6-amino-4-(difluoromethyl)benzonitrile
CID 170995908
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
2-acetyl-3-amino-5-phenylmethoxybenzonitrile
CID 91863661
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile (CID 170995869) is 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile is CC(=O)c1c(N)cc(C(F)F)cc1C#N.
What is the InChIKey of 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile?
The InChIKey is GIGMCZQQYUQMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O/c1-5(15)9-7(4-13)2-6(10(11)12)3-8(9)14/h2-3,10H,14H2,1H3.
What are the key properties of 2-acetyl-3-amino-5-(difluoromethyl)benzonitrile?
2-acetyl-3-amino-5-(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-3-amino-5-(difluoromethyl)benzonitrile is sourced from PubChem (CID 170995869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).