6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene

C27H21F5O — CID 58755953

IUPAC6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene
SMILESCc1cc(C)c(C(F)(F)Oc2ccc(-c3cc(F)c4c(F)c(C)c(F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C27H21F5O/c1-14-9-15(2)25(16(3)10-14)27(31,32)33-21-7-5-18(6-8-21)19-11-20-13-22(28)17(4)26(30)24(20)23(29)12-19/h5-13H,1-4H3
InChIKeySTAZJPBBVLITRU-UHFFFAOYSA-N
MW456.45 g/mol
LogP8.29
Rot. Bonds4

About 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene

6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene (PubChem CID 58755953) has the molecular formula C27H21F5O and a molecular weight of 456.45 g/mol. Its IUPAC name is 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene.

Molecular Properties

Compound Name6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene
PubChem CID58755953
Molecular FormulaC27H21F5O
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene
SMILESCc1cc(C)c(C(F)(F)Oc2ccc(-c3cc(F)c4c(F)c(C)c(F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C27H21F5O/c1-14-9-15(2)25(16(3)10-14)27(31,32)33-21-7-5-18(6-8-21)19-11-20-13-22(28)17(4)26(30)24(20)23(29)12-19/h5-13H,1-4H3
InChIKeySTAZJPBBVLITRU-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-difluoro-4-methylphenyl)-6-[difluoro-(2,4,6-trimethylphenyl)methoxy]naphthalene
CID 58755996
6-[(2,6-dimethyl-4-phenylphenyl)-difluoromethoxy]-1,3-difluoro-2-methylnaphthalene
CID 144604605
6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-2-methyl-1-(trifluoromethyl)naphthalene
CID 58755986
2-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-1,3-dimethyl-5-(4-methylphenyl)benzene;ethane
CID 143209927
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene
CID 58756011
2-[[4-[4-[[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethoxy]phenyl]sulfonylphenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 143238943
2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane
CID 89217523
2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene
CID 134377856
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
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102
6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 134371233

Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene?
The IUPAC name of 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene (CID 58755953) is 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene.
What is the SMILES notation for 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene?
The canonical SMILES for 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene is Cc1cc(C)c(C(F)(F)Oc2ccc(-c3cc(F)c4c(F)c(C)c(F)cc4c3)cc2)c(C)c1.
What is the InChIKey of 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene?
The InChIKey is STAZJPBBVLITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5O/c1-14-9-15(2)25(16(3)10-14)27(31,32)33-21-7-5-18(6-8-21)19-11-20-13-22(28)17(4)26(30)24(20)23(29)12-19/h5-13H,1-4H3.
What are the key properties of 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene?
6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene has a molecular weight of 456.45 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene is sourced from PubChem (CID 58755953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).