3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile

C15H10F3NO2 — CID 172989952

IUPAC3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C15H10F3NO2/c1-20-12-7-10(9-19)6-11(8-12)13-4-2-3-5-14(13)21-15(16,17)18/h2-8H,1H3
InChIKeyAKWDZJPTHSFVAW-UHFFFAOYSA-N
MW293.24 g/mol
LogP4.13
Rot. Bonds3

About 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile

3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 172989952) has the molecular formula C15H10F3NO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID172989952
Molecular FormulaC15H10F3NO2
Molecular Weight293.24 g/mol
Exact Mass293.07
IUPAC Name3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C15H10F3NO2/c1-20-12-7-10(9-19)6-11(8-12)13-4-2-3-5-14(13)21-15(16,17)18/h2-8H,1H3
InChIKeyAKWDZJPTHSFVAW-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-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
3-fluoro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626601
3-chloro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134629802
3-(2-fluorophenyl)-5-methoxybenzonitrile
CID 172989949
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134628099
4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
CID 57031804
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
2-[2-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 11391442
3-(2-methoxyphenyl)-5-(trifluoromethoxy)aniline
CID 166176231
4-hydroxy-3-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626617
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile (CID 172989952) is 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile is COc1cc(C#N)cc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is AKWDZJPTHSFVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2/c1-20-12-7-10(9-19)6-11(8-12)13-4-2-3-5-14(13)21-15(16,17)18/h2-8H,1H3.
What are the key properties of 3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile?
3-methoxy-5-[2-(trifluoromethoxy)phenyl]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-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 172989952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).