3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile

C16H10F3N5O — CID 47060387

IUPAC3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2nnnn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F3N5O/c17-16(18,19)12-4-6-13(7-5-12)24-15(21-22-23-24)10-25-14-3-1-2-11(8-14)9-20/h1-8H,10H2
InChIKeyMOJHGAYFDASSKU-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.13
Rot. Bonds4

About 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile

3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (PubChem CID 47060387) has the molecular formula C16H10F3N5O and a molecular weight of 345.28 g/mol. Its IUPAC name is 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
PubChem CID47060387
Molecular FormulaC16H10F3N5O
Molecular Weight345.28 g/mol
Exact Mass345.08
IUPAC Name3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2nnnn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F3N5O/c17-16(18,19)12-4-6-13(7-5-12)24-15(21-22-23-24)10-25-14-3-1-2-11(8-14)9-20/h1-8H,10H2
InChIKeyMOJHGAYFDASSKU-UHFFFAOYSA-N
XLogP3.13
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (CID 47060387) is 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is N#Cc1cccc(OCc2nnnn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The InChIKey is MOJHGAYFDASSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O/c17-16(18,19)12-4-6-13(7-5-12)24-15(21-22-23-24)10-25-14-3-1-2-11(8-14)9-20/h1-8H,10H2.
What are the key properties of 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile has a molecular weight of 345.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 47060387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).