4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride

C16H16ClF3N6O — CID 162313316

IUPAC4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-n2nnnc2CN2[C@@H]3CC[C@H]2COC3)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N6O.ClH/c17-16(18,19)14-5-11(2-1-10(14)6-20)25-15(21-22-23-25)7-24-12-3-4-13(24)9-26-8-12;/h1-2,5,12-13H,3-4,7-9H2;1H/t12-,13+;
InChIKeyBIKRVPIMRLJRJG-OEEJBDNKSA-N
MW400.79 g/mol
LogP2.34
Rot. Bonds3

About 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride

4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 162313316) has the molecular formula C16H16ClF3N6O and a molecular weight of 400.79 g/mol. Its IUPAC name is 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID162313316
Molecular FormulaC16H16ClF3N6O
Molecular Weight400.79 g/mol
Exact Mass400.10
IUPAC Name4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-n2nnnc2CN2[C@@H]3CC[C@H]2COC3)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N6O.ClH/c17-16(18,19)14-5-11(2-1-10(14)6-20)25-15(21-22-23-25)7-24-12-3-4-13(24)9-26-8-12;/h1-2,5,12-13H,3-4,7-9H2;1H/t12-,13+;
InChIKeyBIKRVPIMRLJRJG-OEEJBDNKSA-N
XLogP2.34
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66656244
4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66654390
5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 86691875
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 130388585
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43613334
8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 88579690
(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine
CID 154841833
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 162313316) is 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(-n2nnnc2CN2[C@@H]3CC[C@H]2COC3)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is BIKRVPIMRLJRJG-OEEJBDNKSA-N. The full InChI is InChI=1S/C16H15F3N6O.ClH/c17-16(18,19)14-5-11(2-1-10(14)6-20)25-15(21-22-23-25)7-24-12-3-4-13(24)9-26-8-12;/h1-2,5,12-13H,3-4,7-9H2;1H/t12-,13+;.
What are the key properties of 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 400.79 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 162313316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).