5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile

C18H17F3N4 — CID 162559542

IUPAC5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C2C=C(NC3CNC3)C3N=CC3C2)ccc1C(F)(F)F
InChIInChI=1S/C18H17F3N4/c19-18(20,21)15-2-1-10(3-12(15)6-22)11-4-13-7-24-17(13)16(5-11)25-14-8-23-9-14/h1-3,5,7,11,13-14,17,23,25H,4,8-9H2
InChIKeyCVKDOSCWUMILSY-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.58
Rot. Bonds3

About 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile

5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162559542) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162559542
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C2C=C(NC3CNC3)C3N=CC3C2)ccc1C(F)(F)F
InChIInChI=1S/C18H17F3N4/c19-18(20,21)15-2-1-10(3-12(15)6-22)11-4-13-7-24-17(13)16(5-11)25-14-8-23-9-14/h1-3,5,7,11,13-14,17,23,25H,4,8-9H2
InChIKeyCVKDOSCWUMILSY-UHFFFAOYSA-N
XLogP2.58
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile (CID 162559542) is 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(C2C=C(NC3CNC3)C3N=CC3C2)ccc1C(F)(F)F.
What is the InChIKey of 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CVKDOSCWUMILSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4/c19-18(20,21)15-2-1-10(3-12(15)6-22)11-4-13-7-24-17(13)16(5-11)25-14-8-23-9-14/h1-3,5,7,11,13-14,17,23,25H,4,8-9H2.
What are the key properties of 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile?
5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 346.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azetidin-3-ylamino)-7-azabicyclo[4.2.0]octa-4,7-dien-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162559542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).