2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile

C11H18F3NO — CID 106710515

IUPAC2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile
SMILESCC(OCCCCC(C)(C)C#N)C(F)(F)F
InChIInChI=1S/C11H18F3NO/c1-9(11(12,13)14)16-7-5-4-6-10(2,3)8-15/h9H,4-7H2,1-3H3
InChIKeyBPDKLPYGWMEHQC-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.67
Rot. Bonds6

About 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile

2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile (PubChem CID 106710515) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile
PubChem CID106710515
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile
SMILESCC(OCCCCC(C)(C)C#N)C(F)(F)F
InChIInChI=1S/C11H18F3NO/c1-9(11(12,13)14)16-7-5-4-6-10(2,3)8-15/h9H,4-7H2,1-3H3
InChIKeyBPDKLPYGWMEHQC-UHFFFAOYSA-N
XLogP3.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile (CID 106710515) is 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile is CC(OCCCCC(C)(C)C#N)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile?
The InChIKey is BPDKLPYGWMEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-9(11(12,13)14)16-7-5-4-6-10(2,3)8-15/h9H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile?
2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile has a molecular weight of 237.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)hexanenitrile is sourced from PubChem (CID 106710515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).