6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile

C10H16F3NO2 — CID 103376454

IUPAC6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile
SMILESCC(C#N)(CCCC(F)(F)F)OCCCO
InChIInChI=1S/C10H16F3NO2/c1-9(8-14,16-7-3-6-15)4-2-5-10(11,12)13/h15H,2-7H2,1H3
InChIKeyCTTHBJVLUUEAPR-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.40
Rot. Bonds7

About 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile

6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile (PubChem CID 103376454) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile
PubChem CID103376454
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile
SMILESCC(C#N)(CCCC(F)(F)F)OCCCO
InChIInChI=1S/C10H16F3NO2/c1-9(8-14,16-7-3-6-15)4-2-5-10(11,12)13/h15H,2-7H2,1H3
InChIKeyCTTHBJVLUUEAPR-UHFFFAOYSA-N
XLogP2.40
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Difluoromethyl)-2-(ethoxymethyl)-3-hydroxypentanenitrile
CID 175035517
6,6,6-Trifluoro-2-(2-hydroxyethoxy)-2-methylhexanenitrile
CID 103375866
6,6,6-Trifluoro-2-(3-hydroxybutan-2-yloxy)-2-methylhexanenitrile
CID 113808862
3-Cyclopropyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile
CID 103376453
2-(3-Hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile
CID 103376475
2-Ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile
CID 103376584
2-(3-Hydroxypropoxy)-2-methylpentanenitrile
CID 103376585
2-(3-Hydroxypropoxy)-2-methylheptanenitrile
CID 103376606
2-(3-Hydroxypropoxy)-2,5-dimethylhexanenitrile
CID 103376628
2-Ethyl-2-(3-hydroxypropoxy)hexanenitrile
CID 103376665
2-Ethyl-2-(3-hydroxypropoxy)pentanenitrile
CID 108423285

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile?
The IUPAC name of 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile (CID 103376454) is 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile.
What is the SMILES notation for 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile?
The canonical SMILES for 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile is CC(C#N)(CCCC(F)(F)F)OCCCO.
What is the InChIKey of 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile?
The InChIKey is CTTHBJVLUUEAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-9(8-14,16-7-3-6-15)4-2-5-10(11,12)13/h15H,2-7H2,1H3.
What are the key properties of 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile?
6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile has a molecular weight of 239.24 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile is sourced from PubChem (CID 103376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).