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

C11H22F3N3 — CID 167080240

IUPAC2-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)NC(CN)CN
InChIInChI=1S/C11H22F3N3/c1-4-5-9(11(12,13)14)10(2,3)17-8(6-15)7-16/h5,8,17H,4,6-7,15-16H2,1-3H3/b9-5+
InChIKeyQTLIAWGJIBBVPQ-WEVVVXLNSA-N
MW253.31 g/mol
LogP1.54
Rot. Bonds6

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

2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine (PubChem CID 167080240) has the molecular formula C11H22F3N3 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine.

Molecular Properties

Compound Name2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine
PubChem CID167080240
Molecular FormulaC11H22F3N3
Molecular Weight253.31 g/mol
Exact Mass253.18
IUPAC Name2-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)NC(CN)CN
InChIInChI=1S/C11H22F3N3/c1-4-5-9(11(12,13)14)10(2,3)17-8(6-15)7-16/h5,8,17H,4,6-7,15-16H2,1-3H3/b9-5+
InChIKeyQTLIAWGJIBBVPQ-WEVVVXLNSA-N
XLogP1.54
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.54
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 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
The IUPAC name of 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine (CID 167080240) is 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine.
What is the SMILES notation for 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
The canonical SMILES for 2-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)NC(CN)CN.
What is the InChIKey of 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
The InChIKey is QTLIAWGJIBBVPQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H22F3N3/c1-4-5-9(11(12,13)14)10(2,3)17-8(6-15)7-16/h5,8,17H,4,6-7,15-16H2,1-3H3/b9-5+.
What are the key properties of 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine?
2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine has a molecular weight of 253.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-2-methyl-3-(trifluoromethyl)hex-3-en-2-yl]propane-1,2,3-triamine is sourced from PubChem (CID 167080240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).