2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile

C15H15F3N2 — CID 133480905

IUPAC2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCC2(CC2)C1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)12-2-3-13(11(8-12)9-19)20-7-1-4-14(10-20)5-6-14/h2-3,8H,1,4-7,10H2
InChIKeyBMBLFMPRMZJAKC-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.96
Rot. Bonds1

About 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile

2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 133480905) has the molecular formula C15H15F3N2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID133480905
Molecular FormulaC15H15F3N2
Molecular Weight280.29 g/mol
Exact Mass280.12
IUPAC Name2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCC2(CC2)C1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)12-2-3-13(11(8-12)9-19)20-7-1-4-14(10-20)5-6-14/h2-3,8H,1,4-7,10H2
InChIKeyBMBLFMPRMZJAKC-UHFFFAOYSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile (CID 133480905) is 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCCC2(CC2)C1.
What is the InChIKey of 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is BMBLFMPRMZJAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2/c16-15(17,18)12-2-3-13(11(8-12)9-19)20-7-1-4-14(10-20)5-6-14/h2-3,8H,1,4-7,10H2.
What are the key properties of 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile?
2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 280.29 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133480905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).