3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile

C11H7F3N2O — CID 171031354

IUPAC3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C#N)cc(CC#N)c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O/c1-17-9-5-7(6-16)4-8(2-3-15)10(9)11(12,13)14/h4-5H,2H2,1H3
InChIKeyDODWDPXZIGBZER-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.65
Rot. Bonds2

About 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile

3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile (PubChem CID 171031354) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
PubChem CID171031354
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C#N)cc(CC#N)c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O/c1-17-9-5-7(6-16)4-8(2-3-15)10(9)11(12,13)14/h4-5H,2H2,1H3
InChIKeyDODWDPXZIGBZER-UHFFFAOYSA-N
XLogP2.65
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171031221
2-[3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 131869127
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
CID 171020418
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 170996563
2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003505
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile (CID 171031354) is 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile is COc1cc(C#N)cc(CC#N)c1C(F)(F)F.
What is the InChIKey of 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is DODWDPXZIGBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c1-17-9-5-7(6-16)4-8(2-3-15)10(9)11(12,13)14/h4-5H,2H2,1H3.
What are the key properties of 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile?
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 240.18 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).