3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile

C10H8F3NO2 — CID 103566861

IUPAC3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1cc(C#N)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c1-15-8-2-7(5-14)3-9(4-8)16-6-10(11,12)13/h2-4H,6H2,1H3
InChIKeyMVNQVLMXNPDKSN-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.51
Rot. Bonds3

About 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile

3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 103566861) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID103566861
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1cc(C#N)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c1-15-8-2-7(5-14)3-9(4-8)16-6-10(11,12)13/h2-4H,6H2,1H3
InChIKeyMVNQVLMXNPDKSN-UHFFFAOYSA-N
XLogP2.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile (CID 103566861) is 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile is COc1cc(C#N)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is MVNQVLMXNPDKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-15-8-2-7(5-14)3-9(4-8)16-6-10(11,12)13/h2-4H,6H2,1H3.
What are the key properties of 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile?
3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 231.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 103566861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).