3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile

C15H10F3NO2 — CID 172990900

IUPAC3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
SMILESCOc1ccccc1-c1cc(C#N)cc(OC(F)(F)F)c1
InChIInChI=1S/C15H10F3NO2/c1-20-14-5-3-2-4-13(14)11-6-10(9-19)7-12(8-11)21-15(16,17)18/h2-8H,1H3
InChIKeyDCBAAWWOJHELSK-UHFFFAOYSA-N
MW293.24 g/mol
LogP4.13
Rot. Bonds3

About 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile

3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile (PubChem CID 172990900) has the molecular formula C15H10F3NO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
PubChem CID172990900
Molecular FormulaC15H10F3NO2
Molecular Weight293.24 g/mol
Exact Mass293.07
IUPAC Name3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
SMILESCOc1ccccc1-c1cc(C#N)cc(OC(F)(F)F)c1
InChIInChI=1S/C15H10F3NO2/c1-20-14-5-3-2-4-13(14)11-6-10(9-19)7-12(8-11)21-15(16,17)18/h2-8H,1H3
InChIKeyDCBAAWWOJHELSK-UHFFFAOYSA-N
XLogP4.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-(2-methoxyphenyl)-5-(trifluoromethoxy)aniline
CID 166176231
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
3-fluoro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626601
3-chloro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134629802
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
3-(2-fluorophenyl)-5-methoxybenzonitrile
CID 172989949
1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
CID 175670443
3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
CID 147963463
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 147621051
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile (CID 172990900) is 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile is COc1ccccc1-c1cc(C#N)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile?
The InChIKey is DCBAAWWOJHELSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2/c1-20-14-5-3-2-4-13(14)11-6-10(9-19)7-12(8-11)21-15(16,17)18/h2-8H,1H3.
What are the key properties of 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile?
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile has a molecular weight of 293.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172990900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).