2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide

C24H36F3NO2S — CID 14564846

IUPAC2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)/C=C/CCCCN(C)C(=O)C(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C24H36F3NO2S/c1-16(2)19-14-20(17(3)4)22(21(15-19)18(5)6)31(30)13-11-9-8-10-12-28(7)23(29)24(25,26)27/h11,13-18H,8-10,12H2,1-7H3/b13-11+
InChIKeyRPNQEIDBWAPIDU-ACCUITESSA-N
MW459.62 g/mol
LogP6.87
Rot. Bonds10

About 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide

2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide (PubChem CID 14564846) has the molecular formula C24H36F3NO2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide
PubChem CID14564846
Molecular FormulaC24H36F3NO2S
Molecular Weight459.62 g/mol
Exact Mass459.24
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)/C=C/CCCCN(C)C(=O)C(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C24H36F3NO2S/c1-16(2)19-14-20(17(3)4)22(21(15-19)18(5)6)31(30)13-11-9-8-10-12-28(7)23(29)24(25,26)27/h11,13-18H,8-10,12H2,1-7H3/b13-11+
InChIKeyRPNQEIDBWAPIDU-ACCUITESSA-N
XLogP6.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide (CID 14564846) is 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide is CC(C)c1cc(C(C)C)c(S(=O)/C=C/CCCCN(C)C(=O)C(F)(F)F)c(C(C)C)c1.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide?
The InChIKey is RPNQEIDBWAPIDU-ACCUITESSA-N. The full InChI is InChI=1S/C24H36F3NO2S/c1-16(2)19-14-20(17(3)4)22(21(15-19)18(5)6)31(30)13-11-9-8-10-12-28(7)23(29)24(25,26)27/h11,13-18H,8-10,12H2,1-7H3/b13-11+.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide is sourced from PubChem (CID 14564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).