4-methoxy-2-(trifluoromethyl)benzonitrile

C9H6F3NO — CID 2783160

IUPAC4-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO/c1-14-7-3-2-6(5-13)8(4-7)9(10,11)12/h2-4H,1H3
InChIKeyFNPSTMJRNVUTJV-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.59
Rot. Bonds1

About 4-methoxy-2-(trifluoromethyl)benzonitrile

4-methoxy-2-(trifluoromethyl)benzonitrile (PubChem CID 2783160) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)benzonitrile
PubChem CID2783160
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name4-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO/c1-14-7-3-2-6(5-13)8(4-7)9(10,11)12/h2-4H,1H3
InChIKeyFNPSTMJRNVUTJV-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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)benzonitrile (CID 2783160) is 4-methoxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)benzonitrile is COc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is FNPSTMJRNVUTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-14-7-3-2-6(5-13)8(4-7)9(10,11)12/h2-4H,1H3.
What are the key properties of 4-methoxy-2-(trifluoromethyl)benzonitrile?
4-methoxy-2-(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 4-methoxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 2783160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).