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

C25H40F3NS — CID 146358991

IUPAC5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine
SMILESC=C(CCC(F)(F)F)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C25H40F3NS/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/h10,12,15,24,29H,3,7-9,11,13-14,16-18H2,1-2,4-6H3/b21-12+,22-15+
InChIKeyXAADGCJOXKYGNB-LEPZWUDTSA-N
MW443.66 g/mol
LogP8.53
Rot. Bonds15

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

5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine (PubChem CID 146358991) has the molecular formula C25H40F3NS and a molecular weight of 443.66 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine
PubChem CID146358991
Molecular FormulaC25H40F3NS
Molecular Weight443.66 g/mol
Exact Mass443.28
IUPAC Name5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine
SMILESC=C(CCC(F)(F)F)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C25H40F3NS/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/h10,12,15,24,29H,3,7-9,11,13-14,16-18H2,1-2,4-6H3/b21-12+,22-15+
InChIKeyXAADGCJOXKYGNB-LEPZWUDTSA-N
XLogP8.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 58.53
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine?
The IUPAC name of 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine (CID 146358991) is 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine is C=C(CCC(F)(F)F)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine?
The InChIKey is XAADGCJOXKYGNB-LEPZWUDTSA-N. The full InChI is InChI=1S/C25H40F3NS/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/h10,12,15,24,29H,3,7-9,11,13-14,16-18H2,1-2,4-6H3/b21-12+,22-15+.
What are the key properties of 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine?
5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine has a molecular weight of 443.66 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-1-en-2-amine is sourced from PubChem (CID 146358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).