N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine

C11H18F3NO — CID 103148257

IUPACN-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine
SMILESCC#CCCC(CCOCC(F)(F)F)NC
InChIInChI=1S/C11H18F3NO/c1-3-4-5-6-10(15-2)7-8-16-9-11(12,13)14/h10,15H,5-9H2,1-2H3
InChIKeyKWAHSSOVGWQSBD-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.35
Rot. Bonds7

About N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine

N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine (PubChem CID 103148257) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine.

Molecular Properties

Compound NameN-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine
PubChem CID103148257
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC NameN-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine
SMILESCC#CCCC(CCOCC(F)(F)F)NC
InChIInChI=1S/C11H18F3NO/c1-3-4-5-6-10(15-2)7-8-16-9-11(12,13)14/h10,15H,5-9H2,1-2H3
InChIKeyKWAHSSOVGWQSBD-UHFFFAOYSA-N
XLogP2.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine?
The IUPAC name of N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine (CID 103148257) is N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine.
What is the SMILES notation for N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine?
The canonical SMILES for N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine is CC#CCCC(CCOCC(F)(F)F)NC.
What is the InChIKey of N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine?
The InChIKey is KWAHSSOVGWQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-3-4-5-6-10(15-2)7-8-16-9-11(12,13)14/h10,15H,5-9H2,1-2H3.
What are the key properties of N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine?
N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine has a molecular weight of 237.26 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2,2,2-trifluoroethoxy)oct-6-yn-3-amine is sourced from PubChem (CID 103148257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).