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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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).