(2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C15H23F2N5O — CID 138024514

IUPAC(2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)(C)n1nnc(C(=O)N2C3CCC2CC(CC(F)F)C3)n1
InChIInChI=1S/C15H23F2N5O/c1-15(2,3)22-19-13(18-20-22)14(23)21-10-4-5-11(21)7-9(6-10)8-12(16)17/h9-12H,4-8H2,1-3H3
InChIKeyJTRHHWZMMXQUSI-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.47
Rot. Bonds3

About (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 138024514) has the molecular formula C15H23F2N5O and a molecular weight of 327.38 g/mol. Its IUPAC name is (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID138024514
Molecular FormulaC15H23F2N5O
Molecular Weight327.38 g/mol
Exact Mass327.19
IUPAC Name(2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)(C)n1nnc(C(=O)N2C3CCC2CC(CC(F)F)C3)n1
InChIInChI=1S/C15H23F2N5O/c1-15(2,3)22-19-13(18-20-22)14(23)21-10-4-5-11(21)7-9(6-10)8-12(16)17/h9-12H,4-8H2,1-3H3
InChIKeyJTRHHWZMMXQUSI-UHFFFAOYSA-N
XLogP2.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Azaspiro[5.6]dodecan-1-yl-(2-methyltetrazol-5-yl)methanone
CID 138009047

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 138024514) is (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)(C)n1nnc(C(=O)N2C3CCC2CC(CC(F)F)C3)n1.
What is the InChIKey of (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is JTRHHWZMMXQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5O/c1-15(2,3)22-19-13(18-20-22)14(23)21-10-4-5-11(21)7-9(6-10)8-12(16)17/h9-12H,4-8H2,1-3H3.
What are the key properties of (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyltetrazol-5-yl)-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 138024514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).