[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate

C21H19F5O3S — CID 135076854

IUPAC[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCC1(Cc1cccc(F)c1)Cc1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C21H19F5O3S/c22-17-7-3-5-15(11-17)13-20(14-16-6-4-8-18(23)12-16)10-2-1-9-19(20)29-30(27,28)21(24,25)26/h3-9,11-12H,1-2,10,13-14H2
InChIKeyNOTKQDCYUCHRNK-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.67
Rot. Bonds6

About [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate

[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 135076854) has the molecular formula C21H19F5O3S and a molecular weight of 446.44 g/mol. Its IUPAC name is [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID135076854
Molecular FormulaC21H19F5O3S
Molecular Weight446.44 g/mol
Exact Mass446.10
IUPAC Name[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCC1(Cc1cccc(F)c1)Cc1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C21H19F5O3S/c22-17-7-3-5-15(11-17)13-20(14-16-6-4-8-18(23)12-16)10-2-1-9-19(20)29-30(27,28)21(24,25)26/h3-9,11-12H,1-2,10,13-14H2
InChIKeyNOTKQDCYUCHRNK-UHFFFAOYSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 23642976
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
[1-[(3-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 66058551
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
1-fluoro-3-[(1-fluorocyclopropyl)methyl]benzene
CID 84717270
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086
[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate
CID 21035314
[4-[(3-fluorophenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol
CID 25367608
3-chloro-3-[(3-fluorophenyl)methyl]thietane
CID 123208925
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889

Frequently Asked Questions

What is the IUPAC name of [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 135076854) is [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CCCCC1(Cc1cccc(F)c1)Cc1cccc(F)c1)C(F)(F)F.
What is the InChIKey of [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is NOTKQDCYUCHRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5O3S/c22-17-7-3-5-15(11-17)13-20(14-16-6-4-8-18(23)12-16)10-2-1-9-19(20)29-30(27,28)21(24,25)26/h3-9,11-12H,1-2,10,13-14H2.
What are the key properties of [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 446.44 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).