1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine

C13H26F3N3 — CID 167080212

IUPAC1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine
SMILESCC/C=C(/C(F)(F)F)C(C)(C)NCC(CNC)NC
InChIInChI=1S/C13H26F3N3/c1-6-7-11(13(14,15)16)12(2,3)19-9-10(18-5)8-17-4/h7,10,17-19H,6,8-9H2,1-5H3/b11-7+
InChIKeyPBSYJZHUVTYUCA-YRNVUSSQSA-N
MW281.37 g/mol
LogP2.06
Rot. Bonds8

About 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine

1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine (PubChem CID 167080212) has the molecular formula C13H26F3N3 and a molecular weight of 281.37 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine
PubChem CID167080212
Molecular FormulaC13H26F3N3
Molecular Weight281.37 g/mol
Exact Mass281.21
IUPAC Name1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine
SMILESCC/C=C(/C(F)(F)F)C(C)(C)NCC(CNC)NC
InChIInChI=1S/C13H26F3N3/c1-6-7-11(13(14,15)16)12(2,3)19-9-10(18-5)8-17-4/h7,10,17-19H,6,8-9H2,1-5H3/b11-7+
InChIKeyPBSYJZHUVTYUCA-YRNVUSSQSA-N
XLogP2.06
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
The IUPAC name of 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine (CID 167080212) is 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine.
What is the SMILES notation for 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
The canonical SMILES for 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine is CC/C=C(/C(F)(F)F)C(C)(C)NCC(CNC)NC.
What is the InChIKey of 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
The InChIKey is PBSYJZHUVTYUCA-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H26F3N3/c1-6-7-11(13(14,15)16)12(2,3)19-9-10(18-5)8-17-4/h7,10,17-19H,6,8-9H2,1-5H3/b11-7+.
What are the key properties of 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine has a molecular weight of 281.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-3-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine is sourced from PubChem (CID 167080212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).