3-(dimethylamino)-4,5-difluorobenzonitrile

C9H8F2N2 — CID 115110886

IUPAC3-(dimethylamino)-4,5-difluorobenzonitrile
SMILESCN(C)c1cc(C#N)cc(F)c1F
InChIInChI=1S/C9H8F2N2/c1-13(2)8-4-6(5-12)3-7(10)9(8)11/h3-4H,1-2H3
InChIKeyMWDVVCXQSBZSJI-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.90
Rot. Bonds1

About 3-(dimethylamino)-4,5-difluorobenzonitrile

3-(dimethylamino)-4,5-difluorobenzonitrile (PubChem CID 115110886) has the molecular formula C9H8F2N2 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-(dimethylamino)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name3-(dimethylamino)-4,5-difluorobenzonitrile
PubChem CID115110886
Molecular FormulaC9H8F2N2
Molecular Weight182.17 g/mol
Exact Mass182.07
IUPAC Name3-(dimethylamino)-4,5-difluorobenzonitrile
SMILESCN(C)c1cc(C#N)cc(F)c1F
InChIInChI=1S/C9H8F2N2/c1-13(2)8-4-6(5-12)3-7(10)9(8)11/h3-4H,1-2H3
InChIKeyMWDVVCXQSBZSJI-UHFFFAOYSA-N
XLogP1.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyano-2,6-difluorophenyl)-N-methylacetamide
CID 173165394
4-[2-aminoethyl(methyl)amino]-3,5-difluorobenzonitrile
CID 81294307
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654
3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
CID 81283403
4-tert-butylsulfanyl-3,5-difluorobenzonitrile
CID 81283930
3,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 166010390
4-(N,4-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283762
5-cyano-2,3-difluorobenzamide
CID 131008452
4-fluoro-1H-indazole-6-carbonitrile
CID 53399325
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4,5-difluorobenzonitrile?
The IUPAC name of 3-(dimethylamino)-4,5-difluorobenzonitrile (CID 115110886) is 3-(dimethylamino)-4,5-difluorobenzonitrile.
What is the SMILES notation for 3-(dimethylamino)-4,5-difluorobenzonitrile?
The canonical SMILES for 3-(dimethylamino)-4,5-difluorobenzonitrile is CN(C)c1cc(C#N)cc(F)c1F.
What is the InChIKey of 3-(dimethylamino)-4,5-difluorobenzonitrile?
The InChIKey is MWDVVCXQSBZSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2/c1-13(2)8-4-6(5-12)3-7(10)9(8)11/h3-4H,1-2H3.
What are the key properties of 3-(dimethylamino)-4,5-difluorobenzonitrile?
3-(dimethylamino)-4,5-difluorobenzonitrile has a molecular weight of 182.17 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4,5-difluorobenzonitrile is sourced from PubChem (CID 115110886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).