4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile

C14H13F3N6 — CID 86691896

IUPAC4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CN2CCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N6/c15-14(16,17)12-2-1-7-22(12)9-13-19-20-21-23(13)11-5-3-10(8-18)4-6-11/h3-6,12H,1-2,7,9H2/t12-/m0/s1
InChIKeyNFDMCBFQHKZYPQ-LBPRGKRZSA-N
MW322.29 g/mol
LogP2.06
Rot. Bonds3

About 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile

4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile (PubChem CID 86691896) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile
PubChem CID86691896
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CN2CCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N6/c15-14(16,17)12-2-1-7-22(12)9-13-19-20-21-23(13)11-5-3-10(8-18)4-6-11/h3-6,12H,1-2,7,9H2/t12-/m0/s1
InChIKeyNFDMCBFQHKZYPQ-LBPRGKRZSA-N
XLogP2.06
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride
CID 66654698
4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
CID 126832113
(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119910715
1-[(2R)-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95343995
[3-methyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926252
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 95293291
4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66654390
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66656244
trans-(1S,2R)-1-methyl-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 129485464
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-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile
CID 84759416
N-methyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-3-amine;hydrochloride
CID 119920301

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile (CID 86691896) is 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nnnc2CN2CCC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile?
The InChIKey is NFDMCBFQHKZYPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13F3N6/c15-14(16,17)12-2-1-7-22(12)9-13-19-20-21-23(13)11-5-3-10(8-18)4-6-11/h3-6,12H,1-2,7,9H2/t12-/m0/s1.
What are the key properties of 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile?
4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile has a molecular weight of 322.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile is sourced from PubChem (CID 86691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).