N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine

C13H23F3N2 — CID 89209357

IUPACN'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine
SMILESC=C(CC/C(=C\C)NCCCCCN)C(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-3-12(18-10-6-4-5-9-17)8-7-11(2)13(14,15)16/h3,18H,2,4-10,17H2,1H3/b12-3+
InChIKeyQBSPOWHZLWLGOO-KGVSQERTSA-N
MW264.33 g/mol
LogP3.51
Rot. Bonds9

About N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine

N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine (PubChem CID 89209357) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine
PubChem CID89209357
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC NameN'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine
SMILESC=C(CC/C(=C\C)NCCCCCN)C(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-3-12(18-10-6-4-5-9-17)8-7-11(2)13(14,15)16/h3,18H,2,4-10,17H2,1H3/b12-3+
InChIKeyQBSPOWHZLWLGOO-KGVSQERTSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine?
The IUPAC name of N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine (CID 89209357) is N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine is C=C(CC/C(=C\C)NCCCCCN)C(F)(F)F.
What is the InChIKey of N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine?
The InChIKey is QBSPOWHZLWLGOO-KGVSQERTSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-3-12(18-10-6-4-5-9-17)8-7-11(2)13(14,15)16/h3,18H,2,4-10,17H2,1H3/b12-3+.
What are the key properties of N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine?
N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine has a molecular weight of 264.33 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine is sourced from PubChem (CID 89209357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).