acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

C19H17F5N2O2S — CID 142959138

IUPACacetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILESC#C.C/C=C(\C=C(\F)CF)c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H15F5N2O2S.C2H2/c1-3-11(8-12(19)9-18)16-23-15(17(20,21)22)10-24(16)13-4-6-14(7-5-13)27(2,25)26;1-2/h3-8,10H,9H2,1-2H3;1-2H/b11-3+,12-8+;
InChIKeyVPKHBHCXRGSQBH-HWMWCPBLSA-N
MW432.41 g/mol
LogP4.77
Rot. Bonds5

About acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole (PubChem CID 142959138) has the molecular formula C19H17F5N2O2S and a molecular weight of 432.41 g/mol. Its IUPAC name is acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Nameacetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
PubChem CID142959138
Molecular FormulaC19H17F5N2O2S
Molecular Weight432.41 g/mol
Exact Mass432.09
IUPAC Nameacetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILESC#C.C/C=C(\C=C(\F)CF)c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H15F5N2O2S.C2H2/c1-3-11(8-12(19)9-18)16-23-15(17(20,21)22)10-24(16)13-4-6-14(7-5-13)27(2,25)26;1-2/h3-8,10H,9H2,1-2H3;1-2H/b11-3+,12-8+;
InChIKeyVPKHBHCXRGSQBH-HWMWCPBLSA-N
XLogP4.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
CID 143007243
(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine
CID 142848575
2-(3,5-difluoro-4-methylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 22998271
ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 142981956
4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole
CID 142958897
ethane;(3Z)-2-methylhexa-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 143119815
2-(3-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 11794412
[3-fluoro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 172840672
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
CID 18673561
2-(3-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 10764155
2-[4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 15908407
4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide
CID 142969298

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The IUPAC name of acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole (CID 142959138) is acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole is C#C.C/C=C(\C=C(\F)CF)c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The InChIKey is VPKHBHCXRGSQBH-HWMWCPBLSA-N. The full InChI is InChI=1S/C17H15F5N2O2S.C2H2/c1-3-11(8-12(19)9-18)16-23-15(17(20,21)22)10-24(16)13-4-6-14(7-5-13)27(2,25)26;1-2/h3-8,10H,9H2,1-2H3;1-2H/b11-3+,12-8+;.
What are the key properties of acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole has a molecular weight of 432.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 142959138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).