4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile

C16H12F3NO2 — CID 172648710

IUPAC4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
SMILESCCOc1ccc(-c2ccc(C#N)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO2/c1-2-21-13-6-4-12(5-7-13)14-8-3-11(10-20)9-15(14)22-16(17,18)19/h3-9H,2H2,1H3
InChIKeyGHRVGOVIPZPKOZ-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.52
Rot. Bonds4

About 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile

4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile (PubChem CID 172648710) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
PubChem CID172648710
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
SMILESCCOc1ccc(-c2ccc(C#N)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO2/c1-2-21-13-6-4-12(5-7-13)14-8-3-11(10-20)9-15(14)22-16(17,18)19/h3-9H,2H2,1H3
InChIKeyGHRVGOVIPZPKOZ-UHFFFAOYSA-N
XLogP4.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
CID 170997989
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
CID 57031804
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
4-ethoxy-1-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999648
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
1,4-diethoxy-2-(4-ethoxyphenyl)benzene;molecular nitrogen
CID 70564094
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile (CID 172648710) is 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile is CCOc1ccc(-c2ccc(C#N)cc2OC(F)(F)F)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile?
The InChIKey is GHRVGOVIPZPKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-2-21-13-6-4-12(5-7-13)14-8-3-11(10-20)9-15(14)22-16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile?
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile has a molecular weight of 307.27 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172648710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).