N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine

C13H22F3N — CID 114190311

IUPACN-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine
SMILESCCNC(CC#CC(C)(C)C)CCC(F)(F)F
InChIInChI=1S/C13H22F3N/c1-5-17-11(8-10-13(14,15)16)7-6-9-12(2,3)4/h11,17H,5,7-8,10H2,1-4H3
InChIKeyLPWMMBILDSKKIZ-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.75
Rot. Bonds5

About N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine

N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine (PubChem CID 114190311) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine.

Molecular Properties

Compound NameN-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine
PubChem CID114190311
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine
SMILESCCNC(CC#CC(C)(C)C)CCC(F)(F)F
InChIInChI=1S/C13H22F3N/c1-5-17-11(8-10-13(14,15)16)7-6-9-12(2,3)4/h11,17H,5,7-8,10H2,1-4H3
InChIKeyLPWMMBILDSKKIZ-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine?
The IUPAC name of N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine (CID 114190311) is N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine.
What is the SMILES notation for N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine?
The canonical SMILES for N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine is CCNC(CC#CC(C)(C)C)CCC(F)(F)F.
What is the InChIKey of N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine?
The InChIKey is LPWMMBILDSKKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-5-17-11(8-10-13(14,15)16)7-6-9-12(2,3)4/h11,17H,5,7-8,10H2,1-4H3.
What are the key properties of N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine?
N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine has a molecular weight of 249.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,1-trifluoro-8,8-dimethylnon-6-yn-4-amine is sourced from PubChem (CID 114190311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).