2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile

C7H10F3NO — CID 59060996

IUPAC2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile
SMILESCC(OCC#N)C(C)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(7(8,9)10)6(2)12-4-3-11/h5-6H,4H2,1-2H3
InChIKeyHQYRYZULIIKYBF-UHFFFAOYSA-N
MW181.16 g/mol
LogP2.11
Rot. Bonds3

About 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile

2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile (PubChem CID 59060996) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile
PubChem CID59060996
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile
SMILESCC(OCC#N)C(C)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(7(8,9)10)6(2)12-4-3-11/h5-6H,4H2,1-2H3
InChIKeyHQYRYZULIIKYBF-UHFFFAOYSA-N
XLogP2.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,1,1-Trifluoropropan-2-yloxy)propanenitrile
CID 66274802
2-(2,2-Difluoro-3-methylbutoxy)acetonitrile
CID 122450414
2-Methyl-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 43174863
2-(1,1,1-Trifluoropropan-2-yloxy)propanenitrile
CID 66275238
2-(1,1,1-Trifluoropropan-2-yloxy)acetonitrile
CID 66276756
2-(3,3,3-Trifluoropropoxy)propanenitrile
CID 82953546
2-(Ethoxymethyl)-3,3,3-trifluoropropanenitrile
CID 103368221
3,3,3-Trifluoro-2-(propan-2-yloxymethyl)propanenitrile
CID 103368279
3,3,3-Trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile
CID 103368312
3,3,3-Trifluoro-2-(propoxymethyl)propanenitrile
CID 103368333
2-(Butan-2-yloxymethyl)-3,3,3-trifluoropropanenitrile
CID 103368347
3,3,3-Trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile
CID 103368417

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile?
The IUPAC name of 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile (CID 59060996) is 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile.
What is the SMILES notation for 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile?
The canonical SMILES for 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile is CC(OCC#N)C(C)C(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile?
The InChIKey is HQYRYZULIIKYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(7(8,9)10)6(2)12-4-3-11/h5-6H,4H2,1-2H3.
What are the key properties of 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile?
2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile has a molecular weight of 181.16 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluoro-3-methylbutan-2-yl)oxyacetonitrile is sourced from PubChem (CID 59060996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).