5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile

C7H11F2NO — CID 141248831

IUPAC5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile
SMILESCC(CF)(CF)C(O)CC#N
InChIInChI=1S/C7H11F2NO/c1-7(4-8,5-9)6(11)2-3-10/h6,11H,2,4-5H2,1H3
InChIKeyMZHOYLIAWBSKRW-UHFFFAOYSA-N
MW163.17 g/mol
LogP1.21
Rot. Bonds4

About 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile

5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile (PubChem CID 141248831) has the molecular formula C7H11F2NO and a molecular weight of 163.17 g/mol. Its IUPAC name is 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile.

Molecular Properties

Compound Name5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile
PubChem CID141248831
Molecular FormulaC7H11F2NO
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile
SMILESCC(CF)(CF)C(O)CC#N
InChIInChI=1S/C7H11F2NO/c1-7(4-8,5-9)6(11)2-3-10/h6,11H,2,4-5H2,1H3
InChIKeyMZHOYLIAWBSKRW-UHFFFAOYSA-N
XLogP1.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile?
The IUPAC name of 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile (CID 141248831) is 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile.
What is the SMILES notation for 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile?
The canonical SMILES for 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile is CC(CF)(CF)C(O)CC#N.
What is the InChIKey of 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile?
The InChIKey is MZHOYLIAWBSKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO/c1-7(4-8,5-9)6(11)2-3-10/h6,11H,2,4-5H2,1H3.
What are the key properties of 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile?
5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile has a molecular weight of 163.17 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile is sourced from PubChem (CID 141248831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).