2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile

C8H12F3NO — CID 103368347

IUPAC2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile
SMILESCCC(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-6(2)13-5-7(4-12)8(9,10)11/h6-7H,3,5H2,1-2H3
InChIKeyYVFHHDCPMVBWPG-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.50
Rot. Bonds4

About 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile

2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 103368347) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile
PubChem CID103368347
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile
SMILESCCC(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-6(2)13-5-7(4-12)8(9,10)11/h6-7H,3,5H2,1-2H3
InChIKeyYVFHHDCPMVBWPG-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile (CID 103368347) is 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile is CCC(C)OCC(C#N)C(F)(F)F.
What is the InChIKey of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is YVFHHDCPMVBWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-3-6(2)13-5-7(4-12)8(9,10)11/h6-7H,3,5H2,1-2H3.
What are the key properties of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile?
2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 195.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).