(3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine

C25H38F3NS — CID 134568369

IUPAC(3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine
SMILESC=C(/C=C/C(F)(F)F)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C25H38F3NS/c1-19(2)10-8-11-21(5)12-9-13-22(6)15-17-30-18-24(20(3)4)29-23(7)14-16-25(26,27)28/h10,12,14-16,24,29H,3,7-9,11,13,17-18H2,1-2,4-6H3/b16-14+,21-12+,22-15+
InChIKeyGWMPAXWHJNXORS-OHBJPFSTSA-N
MW441.65 g/mol
LogP8.31
Rot. Bonds14

About (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine

(3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine (PubChem CID 134568369) has the molecular formula C25H38F3NS and a molecular weight of 441.65 g/mol. Its IUPAC name is (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine
PubChem CID134568369
Molecular FormulaC25H38F3NS
Molecular Weight441.65 g/mol
Exact Mass441.27
IUPAC Name(3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine
SMILESC=C(/C=C/C(F)(F)F)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C25H38F3NS/c1-19(2)10-8-11-21(5)12-9-13-22(6)15-17-30-18-24(20(3)4)29-23(7)14-16-25(26,27)28/h10,12,14-16,24,29H,3,7-9,11,13,17-18H2,1-2,4-6H3/b16-14+,21-12+,22-15+
InChIKeyGWMPAXWHJNXORS-OHBJPFSTSA-N
XLogP8.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.65
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine?
The IUPAC name of (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine (CID 134568369) is (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine?
The canonical SMILES for (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine is C=C(/C=C/C(F)(F)F)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine?
The InChIKey is GWMPAXWHJNXORS-OHBJPFSTSA-N. The full InChI is InChI=1S/C25H38F3NS/c1-19(2)10-8-11-21(5)12-9-13-22(6)15-17-30-18-24(20(3)4)29-23(7)14-16-25(26,27)28/h10,12,14-16,24,29H,3,7-9,11,13,17-18H2,1-2,4-6H3/b16-14+,21-12+,22-15+.
What are the key properties of (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine?
(3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine has a molecular weight of 441.65 g/mol, XLogP of 8.31, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]penta-1,3-dien-2-amine is sourced from PubChem (CID 134568369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).