3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile

C9H14F3NO — CID 103368423

IUPAC3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile
SMILESCC(C)C(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-6(2)7(3)14-5-8(4-13)9(10,11)12/h6-8H,5H2,1-3H3
InChIKeyXMRUMZRBQSOUQK-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.75
Rot. Bonds4

About 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile

3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile (PubChem CID 103368423) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile
PubChem CID103368423
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile
SMILESCC(C)C(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-6(2)7(3)14-5-8(4-13)9(10,11)12/h6-8H,5H2,1-3H3
InChIKeyXMRUMZRBQSOUQK-UHFFFAOYSA-N
XLogP2.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4,4-Trifluoro-3-methylbutan-2-yl)oxyacetonitrile
CID 59060996
3-(1,1,1-Trifluoropropan-2-yloxy)propanenitrile
CID 66274802
Lithium;hydride;2-propan-2-yloxypropane;2-(trifluoromethyl)propanedinitrile
CID 173840989
4-(2,2-Difluoroethoxy)-2-methylbutanenitrile
CID 176101480
2-Methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
CID 176101483
2-Methyl-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 43174863
2-(1,1,1-Trifluoropropan-2-yloxy)propanenitrile
CID 66275238
2,2-Dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66276328
2-(4,4,4-Trifluorobutoxy)butanenitrile
CID 82789268
2-(3,3,3-Trifluoropropoxy)propanenitrile
CID 82953546
2-(Ethoxymethyl)-3,3,3-trifluoropropanenitrile
CID 103368221
3,3,3-Trifluoro-2-(3-methylbutoxymethyl)propanenitrile
CID 103368270

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile (CID 103368423) is 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile is CC(C)C(C)OCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile?
The InChIKey is XMRUMZRBQSOUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-6(2)7(3)14-5-8(4-13)9(10,11)12/h6-8H,5H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile?
3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile has a molecular weight of 209.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile is sourced from PubChem (CID 103368423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).