4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile

C9H11F6NO — CID 102722169

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO/c1-7(2,5-16)3-4-17-6(8(10,11)12)9(13,14)15/h6H,3-4H2,1-2H3
InChIKeyJXUDVAMRAPAVGU-UHFFFAOYSA-N
MW263.18 g/mol
LogP3.44
Rot. Bonds4

About 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile

4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile (PubChem CID 102722169) has the molecular formula C9H11F6NO and a molecular weight of 263.18 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile
PubChem CID102722169
Molecular FormulaC9H11F6NO
Molecular Weight263.18 g/mol
Exact Mass263.07
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO/c1-7(2,5-16)3-4-17-6(8(10,11)12)9(13,14)15/h6H,3-4H2,1-2H3
InChIKeyJXUDVAMRAPAVGU-UHFFFAOYSA-N
XLogP3.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-Difluoro-3,3-dimethylbutoxy)acetonitrile
CID 58044594
3,3-Difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile
CID 164847449
2,2-Dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile
CID 65256593
2,2-Dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pentanenitrile
CID 66275241
2,2-Dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66276328
2-[1-(1,1,1-Trifluoropropan-2-yloxymethyl)cyclopropyl]acetonitrile
CID 66276972
4-(2,2-Difluoroethoxy)-2,2-dimethylbutanenitrile
CID 82003861
2-(4,4,4-Trifluorobutoxy)butanenitrile
CID 82789268
2,2-Dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile
CID 82789274
2,2-Dimethyl-4-(3,3,3-trifluoropropoxy)butanenitrile
CID 82955849
5-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2,2-dimethylpentanenitrile
CID 102722175
6-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2,2-dimethylhexanenitrile
CID 106710553

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile (CID 102722169) is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile?
The InChIKey is JXUDVAMRAPAVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO/c1-7(2,5-16)3-4-17-6(8(10,11)12)9(13,14)15/h6H,3-4H2,1-2H3.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile?
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile has a molecular weight of 263.18 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 102722169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).