4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

C15H13F3N6O — CID 66654390

IUPAC4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CN2C[C@@H]3C[C@H]2CO3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N6O/c16-15(17,18)13-4-10(2-1-9(13)5-19)24-14(20-21-22-24)7-23-6-12-3-11(23)8-25-12/h1-2,4,11-12H,3,6-8H2/t11-,12-/m0/s1
InChIKeyVPHLOFBKQMMHCQ-RYUDHWBXSA-N
MW350.30 g/mol
LogP1.53
Rot. Bonds3

About 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 66654390) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID66654390
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CN2C[C@@H]3C[C@H]2CO3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N6O/c16-15(17,18)13-4-10(2-1-9(13)5-19)24-14(20-21-22-24)7-23-6-12-3-11(23)8-25-12/h1-2,4,11-12H,3,6-8H2/t11-,12-/m0/s1
InChIKeyVPHLOFBKQMMHCQ-RYUDHWBXSA-N
XLogP1.53
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

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-[5-[[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 162313316
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66656244
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
4-(5-ethyltetrazol-1-yl)-2-(trifluoromethyl)aniline
CID 43617261
4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile
CID 86691896
4-[(5R)-5-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611048
8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 88579690
2-(trifluoromethyl)-4-[(1S,2S,6R,7R,9R)-3,3,9-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268949
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 65484565

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 66654390) is 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2nnnc2CN2C[C@@H]3C[C@H]2CO3)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VPHLOFBKQMMHCQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H13F3N6O/c16-15(17,18)13-4-10(2-1-9(13)5-19)24-14(20-21-22-24)7-23-6-12-3-11(23)8-25-12/h1-2,4,11-12H,3,6-8H2/t11-,12-/m0/s1.
What are the key properties of 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 350.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).