3-amino-4-(difluoromethoxy)-5-methylbenzonitrile

C9H8F2N2O — CID 171013068

IUPAC3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(N)c1OC(F)F
InChIInChI=1S/C9H8F2N2O/c1-5-2-6(4-12)3-7(13)8(5)14-9(10)11/h2-3,9H,13H2,1H3
InChIKeyNUVXKMDGYTYLHT-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.05
Rot. Bonds2

About 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile

3-amino-4-(difluoromethoxy)-5-methylbenzonitrile (PubChem CID 171013068) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
PubChem CID171013068
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(N)c1OC(F)F
InChIInChI=1S/C9H8F2N2O/c1-5-2-6(4-12)3-7(13)8(5)14-9(10)11/h2-3,9H,13H2,1H3
InChIKeyNUVXKMDGYTYLHT-UHFFFAOYSA-N
XLogP2.05
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.05
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

3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171013262
3-amino-2-(difluoromethoxy)-5-methylbenzonitrile
CID 171013263
4-cyano-2-(difluoromethoxy)-6-methylbenzenesulfonamide
CID 171015067
4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile
CID 65456194
4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 65455245
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 103338073
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
CID 134646589
3,5-dimethyl-4-trimethylsilyloxybenzonitrile
CID 167714450
2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride
CID 119081480
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134655734

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile?
The IUPAC name of 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile (CID 171013068) is 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile.
What is the SMILES notation for 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile?
The canonical SMILES for 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile is Cc1cc(C#N)cc(N)c1OC(F)F.
What is the InChIKey of 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile?
The InChIKey is NUVXKMDGYTYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O/c1-5-2-6(4-12)3-7(13)8(5)14-9(10)11/h2-3,9H,13H2,1H3.
What are the key properties of 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile?
3-amino-4-(difluoromethoxy)-5-methylbenzonitrile has a molecular weight of 198.17 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(difluoromethoxy)-5-methylbenzonitrile is sourced from PubChem (CID 171013068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).