3-(2,2-difluoroethylamino)benzonitrile

C9H8F2N2 — CID 60922387

IUPAC3-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1cccc(NCC(F)F)c1
InChIInChI=1S/C9H8F2N2/c10-9(11)6-13-8-3-1-2-7(4-8)5-12/h1-4,9,13H,6H2
InChIKeyDXAATLHGHNFJOE-UHFFFAOYSA-N
MW182.17 g/mol
LogP2.24
Rot. Bonds3

About 3-(2,2-difluoroethylamino)benzonitrile

3-(2,2-difluoroethylamino)benzonitrile (PubChem CID 60922387) has the molecular formula C9H8F2N2 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-(2,2-difluoroethylamino)benzonitrile.

Molecular Properties

Compound Name3-(2,2-difluoroethylamino)benzonitrile
PubChem CID60922387
Molecular FormulaC9H8F2N2
Molecular Weight182.17 g/mol
Exact Mass182.07
IUPAC Name3-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1cccc(NCC(F)F)c1
InChIInChI=1S/C9H8F2N2/c10-9(11)6-13-8-3-1-2-7(4-8)5-12/h1-4,9,13H,6H2
InChIKeyDXAATLHGHNFJOE-UHFFFAOYSA-N
XLogP2.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
3-(4-aminobutylamino)benzonitrile
CID 94253346
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60896465
3-(pent-4-ynylamino)benzonitrile
CID 115871888
3-(7-methyloctylamino)benzonitrile
CID 114004105
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylamino)benzonitrile?
The IUPAC name of 3-(2,2-difluoroethylamino)benzonitrile (CID 60922387) is 3-(2,2-difluoroethylamino)benzonitrile.
What is the SMILES notation for 3-(2,2-difluoroethylamino)benzonitrile?
The canonical SMILES for 3-(2,2-difluoroethylamino)benzonitrile is N#Cc1cccc(NCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethylamino)benzonitrile?
The InChIKey is DXAATLHGHNFJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2/c10-9(11)6-13-8-3-1-2-7(4-8)5-12/h1-4,9,13H,6H2.
What are the key properties of 3-(2,2-difluoroethylamino)benzonitrile?
3-(2,2-difluoroethylamino)benzonitrile has a molecular weight of 182.17 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylamino)benzonitrile is sourced from PubChem (CID 60922387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).