(2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine

C11H17F2NS — CID 176707119

IUPAC(2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine
SMILESC/C=C\C=C(SC(F)F)/C(=C\C)NCC
InChIInChI=1S/C11H17F2NS/c1-4-7-8-10(15-11(12)13)9(5-2)14-6-3/h4-5,7-8,11,14H,6H2,1-3H3/b7-4-,9-5+,10-8+
InChIKeyHVJGULVDXRYHNX-NDAORYFVSA-N
MW233.33 g/mol
LogP3.92
Rot. Bonds6

About (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine

(2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine (PubChem CID 176707119) has the molecular formula C11H17F2NS and a molecular weight of 233.33 g/mol. Its IUPAC name is (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine
PubChem CID176707119
Molecular FormulaC11H17F2NS
Molecular Weight233.33 g/mol
Exact Mass233.10
IUPAC Name(2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine
SMILESC/C=C\C=C(SC(F)F)/C(=C\C)NCC
InChIInChI=1S/C11H17F2NS/c1-4-7-8-10(15-11(12)13)9(5-2)14-6-3/h4-5,7-8,11,14H,6H2,1-3H3/b7-4-,9-5+,10-8+
InChIKeyHVJGULVDXRYHNX-NDAORYFVSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(2E,4E)-3-[(E)-prop-1-enyl]sulfanyl-N-[(E)-4,4,4-trifluorobut-1-enyl]hepta-2,4-dien-4-amine
CID 134384244
2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine
CID 135160329
(1Z,3E,5Z)-2-fluoro-N-methyl-1-(trimethyl-lambda4-sulfanyl)hepta-1,3,5-trien-4-amine
CID 169835064
(1Z,3E)-5-fluoro-N-methyl-1-(trimethyl-lambda4-sulfanyl)hexa-1,3,5-trien-3-amine
CID 169835115
(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
CID 142263777
(2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine
CID 142275285
6-Methyl-1-(2-methylsulfanylethyl)-1,2-dihydropyridin-1-ium
CID 59893090
(2E,4Z)-2-methylsulfanyl-N-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 89088796
(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine
CID 129144376
ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
CID 142263776
(3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine
CID 142272927
ethane;(3Z,5Z)-N-methyl-4-methylsulfanylhepta-1,3,5-trien-3-amine
CID 144045468

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine (CID 176707119) is (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine is C/C=C\C=C(SC(F)F)/C(=C\C)NCC.
What is the InChIKey of (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine?
The InChIKey is HVJGULVDXRYHNX-NDAORYFVSA-N. The full InChI is InChI=1S/C11H17F2NS/c1-4-7-8-10(15-11(12)13)9(5-2)14-6-3/h4-5,7-8,11,14H,6H2,1-3H3/b7-4-,9-5+,10-8+.
What are the key properties of (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine?
(2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine has a molecular weight of 233.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-4-(difluoromethylsulfanyl)-N-ethylocta-2,4,6-trien-3-amine is sourced from PubChem (CID 176707119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).