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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Related Compounds

5-pentyl-2-(trifluoromethyl)-2,3-dihydro-1H-pyrrole
CID 70124611
(3E,6Z)-3-ethylidene-4-methylidene-5-propan-2-ylidene-N-(2,2,2-trifluoroethyl)nona-1,6,8-trien-2-amine
CID 88278299
(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine
CID 118984030
(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine
CID 121451126
(E)-7,7,7-trifluoro-N,6-dimethylhept-5-en-2-amine
CID 121451131
N-(2,2-difluoroethyl)-6-methylhept-5-en-2-amine
CID 121451140
(Z)-7,7,7-trifluoro-N,6-dimethylhept-5-en-2-amine
CID 121451142
(Z)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine
CID 121451144
6-methyl-N-(2,2,2-trifluoroethyl)hept-5-en-2-amine
CID 121451147
(E)-N-ethenyl-5-(trifluoromethyl)oct-5-en-1-amine
CID 130348554
(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine
CID 135269232

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).