[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate

C23H19F9O4S — CID 137370228

IUPAC[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
SMILESCCCC1CC=C(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3OS(=O)(=O)C(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C23H19F9O4S/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(19(25)18(14)24)16-10-11-17(35-22(27,28)29)20(26)21(16)36-37(33,34)23(30,31)32/h6,8-12H,2-5,7H2,1H3
InChIKeyGFGCQKNTJAUCQB-UHFFFAOYSA-N
MW562.45 g/mol
LogP7.88
Rot. Bonds7

About [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate

[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate (PubChem CID 137370228) has the molecular formula C23H19F9O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
PubChem CID137370228
Molecular FormulaC23H19F9O4S
Molecular Weight562.45 g/mol
Exact Mass562.09
IUPAC Name[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
SMILESCCCC1CC=C(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3OS(=O)(=O)C(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C23H19F9O4S/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(19(25)18(14)24)16-10-11-17(35-22(27,28)29)20(26)21(16)36-37(33,34)23(30,31)32/h6,8-12H,2-5,7H2,1H3
InChIKeyGFGCQKNTJAUCQB-UHFFFAOYSA-N
XLogP7.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate
CID 168864035
4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene
CID 159861978
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane
CID 142541001
1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenol;4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;2-ethylhexyl 3-[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate;2-ethylhexyl 3-sulfanylpropanoate;methane
CID 160973989
2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 155125121
2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 142297541
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313
1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967649
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967533

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate (CID 137370228) is [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate is CCCC1CC=C(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3OS(=O)(=O)C(F)(F)F)c(F)c2F)CC1.
What is the InChIKey of [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
The InChIKey is GFGCQKNTJAUCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F9O4S/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(19(25)18(14)24)16-10-11-17(35-22(27,28)29)20(26)21(16)36-37(33,34)23(30,31)32/h6,8-12H,2-5,7H2,1H3.
What are the key properties of [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate has a molecular weight of 562.45 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 137370228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).