4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol

C21H13F7O4 — CID 143005936

IUPAC4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol
SMILESCOc1cc(O)cc(O)c1-c1cc(F)c(C(F)(F)Oc2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C21H13F7O4/c1-31-17-9-12(29)8-16(30)18(17)10-6-14(22)19(15(23)7-10)21(27,28)32-13-4-2-11(3-5-13)20(24,25)26/h2-9,29-30H,1H3
InChIKeyJQZVKRUKRDYIQF-UHFFFAOYSA-N
MW462.32 g/mol
LogP6.20
Rot. Bonds5

About 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol

4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol (PubChem CID 143005936) has the molecular formula C21H13F7O4 and a molecular weight of 462.32 g/mol. Its IUPAC name is 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol
PubChem CID143005936
Molecular FormulaC21H13F7O4
Molecular Weight462.32 g/mol
Exact Mass462.07
IUPAC Name4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol
SMILESCOc1cc(O)cc(O)c1-c1cc(F)c(C(F)(F)Oc2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C21H13F7O4/c1-31-17-9-12(29)8-16(30)18(17)10-6-14(22)19(15(23)7-10)21(27,28)32-13-4-2-11(3-5-13)20(24,25)26/h2-9,29-30H,1H3
InChIKeyJQZVKRUKRDYIQF-UHFFFAOYSA-N
XLogP6.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.32
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol with MolForge

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Related Compounds

4-[4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenol
CID 134241601
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-(2,4,6-trimethoxyphenyl)benzene
CID 89145241
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]benzene-1,3,5-triol
CID 71067398
5-chloro-2-[[4-(3,4-difluorophenyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58738372
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene
CID 89145117
1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene
CID 143138247
5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 123268621
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-(2,4,6-trifluorophenyl)benzene
CID 58738425
1-fluoro-3-methoxy-2-[4-(trifluoromethyl)phenyl]benzene
CID 134631184
2-fluoro-5-[2-methoxy-5-(trifluoromethyl)phenyl]phenol
CID 53219739
5-bromo-2-[(4-bromophenoxy)-difluoromethyl]-1,3-difluorobenzene
CID 86677430

Frequently Asked Questions

What is the IUPAC name of 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol?
The IUPAC name of 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol (CID 143005936) is 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol.
What is the SMILES notation for 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol?
The canonical SMILES for 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol is COc1cc(O)cc(O)c1-c1cc(F)c(C(F)(F)Oc2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol?
The InChIKey is JQZVKRUKRDYIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7O4/c1-31-17-9-12(29)8-16(30)18(17)10-6-14(22)19(15(23)7-10)21(27,28)32-13-4-2-11(3-5-13)20(24,25)26/h2-9,29-30H,1H3.
What are the key properties of 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol?
4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol has a molecular weight of 462.32 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-5-methoxybenzene-1,3-diol is sourced from PubChem (CID 143005936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).