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

C18H14F3N5O2 — CID 47060438

IUPAC3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O2/c1-2-27-16-9-12(10-22)3-8-15(16)28-11-17-23-24-25-26(17)14-6-4-13(5-7-14)18(19,20)21/h3-9H,2,11H2,1H3
InChIKeySUIJRWNCTUMTHF-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.53
Rot. Bonds6

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

3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (PubChem CID 47060438) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
PubChem CID47060438
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O2/c1-2-27-16-9-12(10-22)3-8-15(16)28-11-17-23-24-25-26(17)14-6-4-13(5-7-14)18(19,20)21/h3-9H,2,11H2,1H3
InChIKeySUIJRWNCTUMTHF-UHFFFAOYSA-N
XLogP3.53
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (CID 47060438) is 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is CCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The InChIKey is SUIJRWNCTUMTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-2-27-16-9-12(10-22)3-8-15(16)28-11-17-23-24-25-26(17)14-6-4-13(5-7-14)18(19,20)21/h3-9H,2,11H2,1H3.
What are the key properties of 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile has a molecular weight of 389.34 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 47060438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).