3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile

C14H16F2N2 — CID 81294787

IUPAC3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile
SMILESCC1(C)C(Nc2c(F)cc(C#N)cc2F)C1(C)C
InChIInChI=1S/C14H16F2N2/c1-13(2)12(14(13,3)4)18-11-9(15)5-8(7-17)6-10(11)16/h5-6,12,18H,1-4H3
InChIKeyJZRYZMIESPEZLK-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.68
Rot. Bonds2

About 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile

3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile (PubChem CID 81294787) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile
PubChem CID81294787
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile
SMILESCC1(C)C(Nc2c(F)cc(C#N)cc2F)C1(C)C
InChIInChI=1S/C14H16F2N2/c1-13(2)12(14(13,3)4)18-11-9(15)5-8(7-17)6-10(11)16/h5-6,12,18H,1-4H3
InChIKeyJZRYZMIESPEZLK-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
CID 113235309
3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile
CID 106996303
3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
CID 174336438
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile
CID 78955340
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
CID 51098326
3,5-difluoro-4-(2,3,4-trifluoroanilino)benzonitrile
CID 81283820
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
4-(2,6-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283252
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
CID 133447944
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 81294291

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile (CID 81294787) is 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile is CC1(C)C(Nc2c(F)cc(C#N)cc2F)C1(C)C.
What is the InChIKey of 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile?
The InChIKey is JZRYZMIESPEZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-13(2)12(14(13,3)4)18-11-9(15)5-8(7-17)6-10(11)16/h5-6,12,18H,1-4H3.
What are the key properties of 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile?
3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile has a molecular weight of 250.29 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile is sourced from PubChem (CID 81294787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).