4-(3,3-difluoroazetidin-1-yl)benzonitrile

C10H8F2N2 — CID 105447827

IUPAC4-(3,3-difluoroazetidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC(F)(F)C2)cc1
InChIInChI=1S/C10H8F2N2/c11-10(12)6-14(7-10)9-3-1-8(5-13)2-4-9/h1-4H,6-7H2
InChIKeyLCFFCNCUSORZSO-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.01
Rot. Bonds1

About 4-(3,3-difluoroazetidin-1-yl)benzonitrile

4-(3,3-difluoroazetidin-1-yl)benzonitrile (PubChem CID 105447827) has the molecular formula C10H8F2N2 and a molecular weight of 194.18 g/mol. Its IUPAC name is 4-(3,3-difluoroazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-difluoroazetidin-1-yl)benzonitrile
PubChem CID105447827
Molecular FormulaC10H8F2N2
Molecular Weight194.18 g/mol
Exact Mass194.07
IUPAC Name4-(3,3-difluoroazetidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC(F)(F)C2)cc1
InChIInChI=1S/C10H8F2N2/c11-10(12)6-14(7-10)9-3-1-8(5-13)2-4-9/h1-4H,6-7H2
InChIKeyLCFFCNCUSORZSO-UHFFFAOYSA-N
XLogP2.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluoroazetidin-1-yl)benzonitrile
CID 105436418
4-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)benzonitrile;hydrochloride
CID 175648741
4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
CID 133480870
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142422555
3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
CID 170563403
4-(3-cyclopropylazetidin-1-yl)benzonitrile
CID 90001838
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
CID 15940810
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoroazetidin-1-yl)benzonitrile?
The IUPAC name of 4-(3,3-difluoroazetidin-1-yl)benzonitrile (CID 105447827) is 4-(3,3-difluoroazetidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(3,3-difluoroazetidin-1-yl)benzonitrile?
The canonical SMILES for 4-(3,3-difluoroazetidin-1-yl)benzonitrile is N#Cc1ccc(N2CC(F)(F)C2)cc1.
What is the InChIKey of 4-(3,3-difluoroazetidin-1-yl)benzonitrile?
The InChIKey is LCFFCNCUSORZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2/c11-10(12)6-14(7-10)9-3-1-8(5-13)2-4-9/h1-4H,6-7H2.
What are the key properties of 4-(3,3-difluoroazetidin-1-yl)benzonitrile?
4-(3,3-difluoroazetidin-1-yl)benzonitrile has a molecular weight of 194.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoroazetidin-1-yl)benzonitrile is sourced from PubChem (CID 105447827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).