4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

C14H13F3N6O — CID 66656244

IUPAC4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N6O/c15-14(16,17)12-7-11(2-1-10(12)8-18)23-13(19-20-21-23)9-22-3-5-24-6-4-22/h1-2,7H,3-6,9H2
InChIKeyOJDOLNVGXOUMDZ-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.38
Rot. Bonds3

About 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 66656244) has the molecular formula C14H13F3N6O and a molecular weight of 338.29 g/mol. Its IUPAC name is 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID66656244
Molecular FormulaC14H13F3N6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N6O/c15-14(16,17)12-7-11(2-1-10(12)8-18)23-13(19-20-21-23)9-22-3-5-24-6-4-22/h1-2,7H,3-6,9H2
InChIKeyOJDOLNVGXOUMDZ-UHFFFAOYSA-N
XLogP1.38
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(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
8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 88579690
4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334664
4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43613334
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 29339937
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 65484565
tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 162589987

Frequently Asked Questions

What is the IUPAC name of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 66656244) is 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2nnnc2CN2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OJDOLNVGXOUMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O/c15-14(16,17)12-7-11(2-1-10(12)8-18)23-13(19-20-21-23)9-22-3-5-24-6-4-22/h1-2,7H,3-6,9H2.
What are the key properties of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 338.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66656244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).