2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite

C22H10F7IOS — CID 145389469

IUPAC2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#CSI)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C22H10F7IOS/c1-11-2-3-14(16(23)6-11)12-7-19(26)21(20(27)8-12)22(28,29)31-13-9-17(24)15(4-5-32-30)18(25)10-13/h2-3,6-10H,1H3
InChIKeyKDJBJRPHZNUNRG-UHFFFAOYSA-N
MW582.28 g/mol
LogP7.88
Rot. Bonds4

About 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite

2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite (PubChem CID 145389469) has the molecular formula C22H10F7IOS and a molecular weight of 582.28 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite
PubChem CID145389469
Molecular FormulaC22H10F7IOS
Molecular Weight582.28 g/mol
Exact Mass581.94
IUPAC Name2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#CSI)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C22H10F7IOS/c1-11-2-3-14(16(23)6-11)12-7-19(26)21(20(27)8-12)22(28,29)31-13-9-17(24)15(4-5-32-30)18(25)10-13/h2-3,6-10H,1H3
InChIKeyKDJBJRPHZNUNRG-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.28
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 162612873
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468307
2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134376199
2-[[3,4-difluoro-5-(fluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134479170
2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20705646
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036919
6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468373
4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 163388807
[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate
CID 89134846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite (CID 145389469) is 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#CSI)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite?
The InChIKey is KDJBJRPHZNUNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F7IOS/c1-11-2-3-14(16(23)6-11)12-7-19(26)21(20(27)8-12)22(28,29)31-13-9-17(24)15(4-5-32-30)18(25)10-13/h2-3,6-10H,1H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite?
2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite has a molecular weight of 582.28 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 145389469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).