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

C8H5F3N2O — CID 171013262

IUPAC3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(N)c(OC(F)F)c(F)c1
InChIInChI=1S/C8H5F3N2O/c9-5-1-4(3-12)2-6(13)7(5)14-8(10)11/h1-2,8H,13H2
InChIKeyRBYKWAPJBUEMQX-UHFFFAOYSA-N
MW202.14 g/mol
LogP1.88
Rot. Bonds2

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

3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile (PubChem CID 171013262) has the molecular formula C8H5F3N2O and a molecular weight of 202.14 g/mol. Its IUPAC name is 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile
PubChem CID171013262
Molecular FormulaC8H5F3N2O
Molecular Weight202.14 g/mol
Exact Mass202.04
IUPAC Name3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(N)c(OC(F)F)c(F)c1
InChIInChI=1S/C8H5F3N2O/c9-5-1-4(3-12)2-6(13)7(5)14-8(10)11/h1-2,8H,13H2
InChIKeyRBYKWAPJBUEMQX-UHFFFAOYSA-N
XLogP1.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile 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

3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
CID 171013068
2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride
CID 119081480
4-chloro-3-(difluoromethoxy)-5-fluorobenzonitrile
CID 171003104
3-amino-2-(difluoromethoxy)-5-methylbenzonitrile
CID 171013263
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile
CID 81294672
2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
CID 18627186
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
3-amino-4-fluoro-5-methoxybenzonitrile
CID 131288203
4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
CID 55292784

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile (CID 171013262) is 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile is N#Cc1cc(N)c(OC(F)F)c(F)c1.
What is the InChIKey of 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile?
The InChIKey is RBYKWAPJBUEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-5-1-4(3-12)2-6(13)7(5)14-8(10)11/h1-2,8H,13H2.
What are the key properties of 3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile?
3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile has a molecular weight of 202.14 g/mol, XLogP of 1.88, 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-fluorobenzonitrile is sourced from PubChem (CID 171013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).