3-amino-4-(2,2-difluoroethylamino)benzonitrile

C9H9F2N3 — CID 115405395

IUPAC3-amino-4-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1ccc(NCC(F)F)c(N)c1
InChIInChI=1S/C9H9F2N3/c10-9(11)5-14-8-2-1-6(4-12)3-7(8)13/h1-3,9,14H,5,13H2
InChIKeyUUPNRGDCBISVLK-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.82
Rot. Bonds3

About 3-amino-4-(2,2-difluoroethylamino)benzonitrile

3-amino-4-(2,2-difluoroethylamino)benzonitrile (PubChem CID 115405395) has the molecular formula C9H9F2N3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-amino-4-(2,2-difluoroethylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2,2-difluoroethylamino)benzonitrile
PubChem CID115405395
Molecular FormulaC9H9F2N3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-amino-4-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1ccc(NCC(F)F)c(N)c1
InChIInChI=1S/C9H9F2N3/c10-9(11)5-14-8-2-1-6(4-12)3-7(8)13/h1-3,9,14H,5,13H2
InChIKeyUUPNRGDCBISVLK-UHFFFAOYSA-N
XLogP1.82
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
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3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
CID 62605345
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
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3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,2-difluoroethylamino)benzonitrile?
The IUPAC name of 3-amino-4-(2,2-difluoroethylamino)benzonitrile (CID 115405395) is 3-amino-4-(2,2-difluoroethylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2,2-difluoroethylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(2,2-difluoroethylamino)benzonitrile is N#Cc1ccc(NCC(F)F)c(N)c1.
What is the InChIKey of 3-amino-4-(2,2-difluoroethylamino)benzonitrile?
The InChIKey is UUPNRGDCBISVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3/c10-9(11)5-14-8-2-1-6(4-12)3-7(8)13/h1-3,9,14H,5,13H2.
What are the key properties of 3-amino-4-(2,2-difluoroethylamino)benzonitrile?
3-amino-4-(2,2-difluoroethylamino)benzonitrile has a molecular weight of 197.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2-difluoroethylamino)benzonitrile is sourced from PubChem (CID 115405395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).