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

C23H36F3NS — CID 134568458

IUPAC(3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine
SMILESC=C(/C=C/C(F)(F)F)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36F3NS/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-28-17-22(6)27-21(5)13-15-23(24,25)26/h9,11,13-15,22,27H,5,7-8,10,12,16-17H2,1-4,6H3/b15-13+,19-11+,20-14+
InChIKeyYVOOKLNBISGJHT-RXWWLNCDSA-N
MW415.61 g/mol
LogP7.75
Rot. Bonds13

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

(3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine (PubChem CID 134568458) has the molecular formula C23H36F3NS and a molecular weight of 415.61 g/mol. Its IUPAC name is (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine
PubChem CID134568458
Molecular FormulaC23H36F3NS
Molecular Weight415.61 g/mol
Exact Mass415.25
IUPAC Name(3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine
SMILESC=C(/C=C/C(F)(F)F)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36F3NS/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-28-17-22(6)27-21(5)13-15-23(24,25)26/h9,11,13-15,22,27H,5,7-8,10,12,16-17H2,1-4,6H3/b15-13+,19-11+,20-14+
InChIKeyYVOOKLNBISGJHT-RXWWLNCDSA-N
XLogP7.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 57.75
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine?
The IUPAC name of (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine (CID 134568458) is (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine?
The canonical SMILES for (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine is C=C(/C=C/C(F)(F)F)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine?
The InChIKey is YVOOKLNBISGJHT-RXWWLNCDSA-N. The full InChI is InChI=1S/C23H36F3NS/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-28-17-22(6)27-21(5)13-15-23(24,25)26/h9,11,13-15,22,27H,5,7-8,10,12,16-17H2,1-4,6H3/b15-13+,19-11+,20-14+.
What are the key properties of (3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine?
(3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine has a molecular weight of 415.61 g/mol, XLogP of 7.75, 13 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-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine is sourced from PubChem (CID 134568458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).