2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile

C12H21F3N2 — CID 114130546

IUPAC2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile
SMILESCC(CC(F)(F)F)NCCCCC(C)(C)C#N
InChIInChI=1S/C12H21F3N2/c1-10(8-12(13,14)15)17-7-5-4-6-11(2,3)9-16/h10,17H,4-8H2,1-3H3
InChIKeyWLKQRLSVFPTRCL-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.64
Rot. Bonds7

About 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile

2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile (PubChem CID 114130546) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile
PubChem CID114130546
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile
SMILESCC(CC(F)(F)F)NCCCCC(C)(C)C#N
InChIInChI=1S/C12H21F3N2/c1-10(8-12(13,14)15)17-7-5-4-6-11(2,3)9-16/h10,17H,4-8H2,1-3H3
InChIKeyWLKQRLSVFPTRCL-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile (CID 114130546) is 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile is CC(CC(F)(F)F)NCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile?
The InChIKey is WLKQRLSVFPTRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-10(8-12(13,14)15)17-7-5-4-6-11(2,3)9-16/h10,17H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile?
2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile has a molecular weight of 250.31 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4,4,4-trifluorobutan-2-ylamino)hexanenitrile is sourced from PubChem (CID 114130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).