1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine

C8H9F6N — CID 103311633

IUPAC1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine
SMILESC#CCC(NC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6N/c1-3-4-5(15-2)6(7(9,10)11)8(12,13)14/h1,5-6,15H,4H2,2H3
InChIKeyVIHBPWHKJKYXKQ-UHFFFAOYSA-N
MW233.16 g/mol
LogP2.34
Rot. Bonds3

About 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine

1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine (PubChem CID 103311633) has the molecular formula C8H9F6N and a molecular weight of 233.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine
PubChem CID103311633
Molecular FormulaC8H9F6N
Molecular Weight233.16 g/mol
Exact Mass233.06
IUPAC Name1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine
SMILESC#CCC(NC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6N/c1-3-4-5(15-2)6(7(9,10)11)8(12,13)14/h1,5-6,15H,4H2,2H3
InChIKeyVIHBPWHKJKYXKQ-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 52.34
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 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine?
The IUPAC name of 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine (CID 103311633) is 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine is C#CCC(NC)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine?
The InChIKey is VIHBPWHKJKYXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N/c1-3-4-5(15-2)6(7(9,10)11)8(12,13)14/h1,5-6,15H,4H2,2H3.
What are the key properties of 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine?
1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine has a molecular weight of 233.16 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)hex-5-yn-3-amine is sourced from PubChem (CID 103311633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).