2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile

C51H31F14NO6S — CID 58185879

IUPAC2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
SMILESCOc1ccc(C(C)(c2ccc(Oc3cccc(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(S(=O)(=O)c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)C(F)(F)F)cc4)c3C#N)cc2)C(F)(F)F)cc1
InChIInChI=1S/C51H31F14NO6S/c1-25-37(52)41(56)46(42(57)38(25)53)73(67,68)47-43(58)39(54)45(40(55)44(47)59)72-33-22-14-29(15-23-33)49(3,51(63,64)65)28-12-20-32(21-13-28)71-36-7-5-6-35(34(36)24-66)70-31-18-10-27(11-19-31)48(2,50(60,61)62)26-8-16-30(69-4)17-9-26/h5-23H,1-4H3
InChIKeyYFXJZIQLSZBTMB-UHFFFAOYSA-N
MW1051.85 g/mol
LogP14.93
Rot. Bonds13

About 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile

2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile (PubChem CID 58185879) has the molecular formula C51H31F14NO6S and a molecular weight of 1051.85 g/mol. Its IUPAC name is 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
PubChem CID58185879
Molecular FormulaC51H31F14NO6S
Molecular Weight1051.85 g/mol
Exact Mass1051.16
IUPAC Name2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
SMILESCOc1ccc(C(C)(c2ccc(Oc3cccc(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(S(=O)(=O)c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)C(F)(F)F)cc4)c3C#N)cc2)C(F)(F)F)cc1
InChIInChI=1S/C51H31F14NO6S/c1-25-37(52)41(56)46(42(57)38(25)53)73(67,68)47-43(58)39(54)45(40(55)44(47)59)72-33-22-14-29(15-23-33)49(3,51(63,64)65)28-12-20-32(21-13-28)71-36-7-5-6-35(34(36)24-66)70-31-18-10-27(11-19-31)48(2,50(60,61)62)26-8-16-30(69-4)17-9-26/h5-23H,1-4H3
InChIKeyYFXJZIQLSZBTMB-UHFFFAOYSA-N
XLogP14.93
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.85
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile (CID 58185879) is 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile is COc1ccc(C(C)(c2ccc(Oc3cccc(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(S(=O)(=O)c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)C(F)(F)F)cc4)c3C#N)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The InChIKey is YFXJZIQLSZBTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31F14NO6S/c1-25-37(52)41(56)46(42(57)38(25)53)73(67,68)47-43(58)39(54)45(40(55)44(47)59)72-33-22-14-29(15-23-33)49(3,51(63,64)65)28-12-20-32(21-13-28)71-36-7-5-6-35(34(36)24-66)70-31-18-10-27(11-19-31)48(2,50(60,61)62)26-8-16-30(69-4)17-9-26/h5-23H,1-4H3.
What are the key properties of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile has a molecular weight of 1051.85 g/mol, XLogP of 14.93, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 58185879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).