4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile

C14H11F3N2O — CID 66671140

IUPAC4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
SMILESN#Cc1ccc(C23CC2CC(C(=O)C(F)(F)F)N3)cc1
InChIInChI=1S/C14H11F3N2O/c15-14(16,17)12(20)11-5-10-6-13(10,19-11)9-3-1-8(7-18)2-4-9/h1-4,10-11,19H,5-6H2
InChIKeyPLVKORSUGOABDB-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.27
Rot. Bonds2

About 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile

4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile (PubChem CID 66671140) has the molecular formula C14H11F3N2O and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
PubChem CID66671140
Molecular FormulaC14H11F3N2O
Molecular Weight280.25 g/mol
Exact Mass280.08
IUPAC Name4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
SMILESN#Cc1ccc(C23CC2CC(C(=O)C(F)(F)F)N3)cc1
InChIInChI=1S/C14H11F3N2O/c15-14(16,17)12(20)11-5-10-6-13(10,19-11)9-3-1-8(7-18)2-4-9/h1-4,10-11,19H,5-6H2
InChIKeyPLVKORSUGOABDB-UHFFFAOYSA-N
XLogP2.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(2R,4R)-1-[1-(4-cyanophenyl)cyclopropanecarbonyl]-2-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 167843826
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
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4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile
CID 10062890
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
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CID 174336566
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N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
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CID 138749196
3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile (CID 66671140) is 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile is N#Cc1ccc(C23CC2CC(C(=O)C(F)(F)F)N3)cc1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?
The InChIKey is PLVKORSUGOABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O/c15-14(16,17)12(20)11-5-10-6-13(10,19-11)9-3-1-8(7-18)2-4-9/h1-4,10-11,19H,5-6H2.
What are the key properties of 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?
4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile has a molecular weight of 280.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile is sourced from PubChem (CID 66671140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).