4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile

C12H12F3NO2 — CID 54936581

IUPAC4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
SMILESCOCCCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-17-5-2-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyVOQFLJZUMJUJOS-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.99
Rot. Bonds5

About 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile

4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 54936581) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID54936581
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
SMILESCOCCCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-17-5-2-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyVOQFLJZUMJUJOS-UHFFFAOYSA-N
XLogP2.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile (CID 54936581) is 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile is COCCCOc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is VOQFLJZUMJUJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-17-5-2-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile?
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 259.23 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54936581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).