2-methoxy-4-(trifluoromethyl)benzonitrile

C9H6F3NO — CID 19001376

IUPAC2-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C9H6F3NO/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-4H,1H3
InChIKeyIXLCDVCLGOVPBE-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.59
Rot. Bonds1

About 2-methoxy-4-(trifluoromethyl)benzonitrile

2-methoxy-4-(trifluoromethyl)benzonitrile (PubChem CID 19001376) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 2-methoxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(trifluoromethyl)benzonitrile
PubChem CID19001376
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name2-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C9H6F3NO/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-4H,1H3
InChIKeyIXLCDVCLGOVPBE-UHFFFAOYSA-N
XLogP2.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
2-cyclopropyloxy-4-(trifluoromethyl)benzonitrile;hydrochloride
CID 169186429
2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzonitrile
CID 163361366
2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile
CID 172944931
2-(2-methoxyanilino)-5-(trifluoromethyl)benzonitrile
CID 43331039
2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171024120
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
CID 138985776
ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol
CID 176999814
2-cyano-6-methoxy-4-(trifluoromethyl)benzamide
CID 171031277
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(trifluoromethyl)benzonitrile (CID 19001376) is 2-methoxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(trifluoromethyl)benzonitrile is COc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is IXLCDVCLGOVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-4H,1H3.
What are the key properties of 2-methoxy-4-(trifluoromethyl)benzonitrile?
2-methoxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 19001376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).