2-amino-4-chloro-6-(difluoromethoxy)benzonitrile

C8H5ClF2N2O — CID 171011900

IUPAC2-amino-4-chloro-6-(difluoromethoxy)benzonitrile
SMILESN#Cc1c(N)cc(Cl)cc1OC(F)F
InChIInChI=1S/C8H5ClF2N2O/c9-4-1-6(13)5(3-12)7(2-4)14-8(10)11/h1-2,8H,13H2
InChIKeyRIOMIMPWBSYRJQ-UHFFFAOYSA-N
MW218.59 g/mol
LogP2.40
Rot. Bonds2

About 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile

2-amino-4-chloro-6-(difluoromethoxy)benzonitrile (PubChem CID 171011900) has the molecular formula C8H5ClF2N2O and a molecular weight of 218.59 g/mol. Its IUPAC name is 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-4-chloro-6-(difluoromethoxy)benzonitrile
PubChem CID171011900
Molecular FormulaC8H5ClF2N2O
Molecular Weight218.59 g/mol
Exact Mass218.01
IUPAC Name2-amino-4-chloro-6-(difluoromethoxy)benzonitrile
SMILESN#Cc1c(N)cc(Cl)cc1OC(F)F
InChIInChI=1S/C8H5ClF2N2O/c9-4-1-6(13)5(3-12)7(2-4)14-8(10)11/h1-2,8H,13H2
InChIKeyRIOMIMPWBSYRJQ-UHFFFAOYSA-N
XLogP2.40
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.59
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(difluoromethoxy)aniline
CID 19439738
2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396382
2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane
CID 156650953
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733
4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
3-amino-6-bromo-5-(difluoromethoxy)pyridine-2-carbonitrile
CID 171829481
6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
CID 171031844
4-chloro-3-(difluoromethoxy)-5-fluorobenzonitrile
CID 171003104
2-chloro-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171002990
chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium
CID 143858481
5-amino-3-(difluoromethoxy)-2-methylbenzonitrile
CID 171013595

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile?
The IUPAC name of 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile (CID 171011900) is 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile?
The canonical SMILES for 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile is N#Cc1c(N)cc(Cl)cc1OC(F)F.
What is the InChIKey of 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile?
The InChIKey is RIOMIMPWBSYRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O/c9-4-1-6(13)5(3-12)7(2-4)14-8(10)11/h1-2,8H,13H2.
What are the key properties of 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile?
2-amino-4-chloro-6-(difluoromethoxy)benzonitrile has a molecular weight of 218.59 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 171011900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).