3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide

C13H18F3N3O — CID 87703977

IUPAC3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide
SMILESCC(C)(C)CNC(=O)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-11(2,3)9-19-10(20)6-12(7-17,8-18)4-5-13(14,15)16/h4-6,9H2,1-3H3,(H,19,20)
InChIKeyVBMQSJGDHWIIPY-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.91
Rot. Bonds5

About 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide

3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide (PubChem CID 87703977) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide.

Molecular Properties

Compound Name3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide
PubChem CID87703977
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide
SMILESCC(C)(C)CNC(=O)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-11(2,3)9-19-10(20)6-12(7-17,8-18)4-5-13(14,15)16/h4-6,9H2,1-3H3,(H,19,20)
InChIKeyVBMQSJGDHWIIPY-UHFFFAOYSA-N
XLogP2.91
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide?
The IUPAC name of 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide (CID 87703977) is 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide.
What is the SMILES notation for 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide?
The canonical SMILES for 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide is CC(C)(C)CNC(=O)CC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide?
The InChIKey is VBMQSJGDHWIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-11(2,3)9-19-10(20)6-12(7-17,8-18)4-5-13(14,15)16/h4-6,9H2,1-3H3,(H,19,20).
What are the key properties of 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide?
3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide has a molecular weight of 289.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyano-N-(2,2-dimethylpropyl)-6,6,6-trifluorohexanamide is sourced from PubChem (CID 87703977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).