N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine

C12H20F3NO — CID 103148729

IUPACN-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine
SMILESC#CCCC(CCOCC(F)(F)F)NCCC
InChIInChI=1S/C12H20F3NO/c1-3-5-6-11(16-8-4-2)7-9-17-10-12(13,14)15/h1,11,16H,4-10H2,2H3
InChIKeyGLLNEJGJGJXNAL-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.74
Rot. Bonds9

About N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine

N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine (PubChem CID 103148729) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine.

Molecular Properties

Compound NameN-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine
PubChem CID103148729
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC NameN-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine
SMILESC#CCCC(CCOCC(F)(F)F)NCCC
InChIInChI=1S/C12H20F3NO/c1-3-5-6-11(16-8-4-2)7-9-17-10-12(13,14)15/h1,11,16H,4-10H2,2H3
InChIKeyGLLNEJGJGJXNAL-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.74
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'}

Analyze N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
The IUPAC name of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine (CID 103148729) is N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine.
What is the SMILES notation for N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
The canonical SMILES for N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine is C#CCCC(CCOCC(F)(F)F)NCCC.
What is the InChIKey of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
The InChIKey is GLLNEJGJGJXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-3-5-6-11(16-8-4-2)7-9-17-10-12(13,14)15/h1,11,16H,4-10H2,2H3.
What are the key properties of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine has a molecular weight of 251.29 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine is sourced from PubChem (CID 103148729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).