2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile

C9H4F13NO — CID 139685059

IUPAC2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile
SMILESN#CC(F)(F)C(F)C(COC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F13NO/c10-4(5(11,12)2-23)3(6(13,14)15)1-24-7(16,8(17,18)19)9(20,21)22/h3-4H,1H2
InChIKeyRWUQTTYDEGAFGZ-UHFFFAOYSA-N
MW389.11 g/mol
LogP4.47
Rot. Bonds5

About 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile

2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile (PubChem CID 139685059) has the molecular formula C9H4F13NO and a molecular weight of 389.11 g/mol. Its IUPAC name is 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile.

Molecular Properties

Compound Name2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile
PubChem CID139685059
Molecular FormulaC9H4F13NO
Molecular Weight389.11 g/mol
Exact Mass389.01
IUPAC Name2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile
SMILESN#CC(F)(F)C(F)C(COC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F13NO/c10-4(5(11,12)2-23)3(6(13,14)15)1-24-7(16,8(17,18)19)9(20,21)22/h3-4H,1H2
InChIKeyRWUQTTYDEGAFGZ-UHFFFAOYSA-N
XLogP4.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile?
The IUPAC name of 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile (CID 139685059) is 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile.
What is the SMILES notation for 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile?
The canonical SMILES for 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile is N#CC(F)(F)C(F)C(COC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile?
The InChIKey is RWUQTTYDEGAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F13NO/c10-4(5(11,12)2-23)3(6(13,14)15)1-24-7(16,8(17,18)19)9(20,21)22/h3-4H,1H2.
What are the key properties of 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile?
2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile has a molecular weight of 389.11 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5,5,5-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)pentanenitrile is sourced from PubChem (CID 139685059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).