4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile

C12H12F3NO2 — CID 2740509

IUPAC4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile
SMILESCOC(OC)(C(C#N)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-17-11(18-2,12(13,14)15)10(8-16)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyAVCRXLKIFVYFHE-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.85
Rot. Bonds4

About 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile

4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile (PubChem CID 2740509) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile
PubChem CID2740509
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile
SMILESCOC(OC)(C(C#N)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-17-11(18-2,12(13,14)15)10(8-16)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyAVCRXLKIFVYFHE-UHFFFAOYSA-N
XLogP2.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile (CID 2740509) is 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile is COC(OC)(C(C#N)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile?
The InChIKey is AVCRXLKIFVYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-17-11(18-2,12(13,14)15)10(8-16)9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile?
4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile has a molecular weight of 259.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dimethoxy-2-phenylbutanenitrile is sourced from PubChem (CID 2740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).