6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene

C42H19F13O — CID 134376503

IUPAC6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene
SMILESCc1cc(C)c(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(-c6cc(F)c(C#CC(F)(F)F)c(F)c6)c(F)cc5c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C42H19F13O/c1-20-11-21(2)27(31(43)12-20)6-3-22-4-7-28(32(44)13-22)24-16-36(48)39(37(49)17-24)42(54,55)56-26-5-8-29-23(14-26)15-35(47)38(40(29)50)25-18-33(45)30(34(46)19-25)9-10-41(51,52)53/h4-5,7-8,11-19H,1-2H3
InChIKeyDBCMUJVVDZKBOY-UHFFFAOYSA-N
MW786.59 g/mol
LogP12.35
Rot. Bonds5

About 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene

6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene (PubChem CID 134376503) has the molecular formula C42H19F13O and a molecular weight of 786.59 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene
PubChem CID134376503
Molecular FormulaC42H19F13O
Molecular Weight786.59 g/mol
Exact Mass786.12
IUPAC Name6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene
SMILESCc1cc(C)c(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(-c6cc(F)c(C#CC(F)(F)F)c(F)c6)c(F)cc5c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C42H19F13O/c1-20-11-21(2)27(31(43)12-20)6-3-22-4-7-28(32(44)13-22)24-16-36(48)39(37(49)17-24)42(54,55)56-26-5-8-29-23(14-26)15-35(47)38(40(29)50)25-18-33(45)30(34(46)19-25)9-10-41(51,52)53/h4-5,7-8,11-19H,1-2H3
InChIKeyDBCMUJVVDZKBOY-UHFFFAOYSA-N
XLogP12.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.59
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene with MolForge

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Related Compounds

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
6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459210
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 138459056
2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine
CID 138468168
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-[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
6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459065
6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468370
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-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
CID 138468139
2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane
CID 138458804
6-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;6-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;6-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene;2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentyloxane
CID 159889584

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene?
The IUPAC name of 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene (CID 134376503) is 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene.
What is the SMILES notation for 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene?
The canonical SMILES for 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene is Cc1cc(C)c(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(-c6cc(F)c(C#CC(F)(F)F)c(F)c6)c(F)cc5c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene?
The InChIKey is DBCMUJVVDZKBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H19F13O/c1-20-11-21(2)27(31(43)12-20)6-3-22-4-7-28(32(44)13-22)24-16-36(48)39(37(49)17-24)42(54,55)56-26-5-8-29-23(14-26)15-35(47)38(40(29)50)25-18-33(45)30(34(46)19-25)9-10-41(51,52)53/h4-5,7-8,11-19H,1-2H3.
What are the key properties of 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene?
6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene has a molecular weight of 786.59 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene is sourced from PubChem (CID 134376503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).