5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile

C6H8F3NO — CID 175269285

IUPAC5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile
SMILESN#CCCC(CO)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c7-6(8,9)5(4-11)2-1-3-10/h5,11H,1-2,4H2
InChIKeyGDLBBEVCHPGTTD-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.46
Rot. Bonds3

About 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile

5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile (PubChem CID 175269285) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile
PubChem CID175269285
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile
SMILESN#CCCC(CO)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c7-6(8,9)5(4-11)2-1-3-10/h5,11H,1-2,4H2
InChIKeyGDLBBEVCHPGTTD-UHFFFAOYSA-N
XLogP1.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile?
The IUPAC name of 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile (CID 175269285) is 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile is N#CCCC(CO)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile?
The InChIKey is GDLBBEVCHPGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-6(8,9)5(4-11)2-1-3-10/h5,11H,1-2,4H2.
What are the key properties of 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile?
5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-(hydroxymethyl)pentanenitrile is sourced from PubChem (CID 175269285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).