1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite

C23H18F8O5 — CID 91090761

IUPAC1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite
SMILESCOc1cc(OC)c(-c2cc(F)c(CF)c(F)c2)c(OC)c1.FOc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C16H15F3O3.C7H3F5O2/c1-20-10-6-14(21-2)16(15(7-10)22-3)9-4-12(18)11(8-17)13(19)5-9;8-5-3-4(14-12)1-2-6(5)13-7(9,10)11/h4-7H,8H2,1-3H3;1-3H
InChIKeyLVNHDJYINWDJPU-UHFFFAOYSA-N
MW526.38 g/mol
LogP7.11
Rot. Bonds7

About 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite

1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite (PubChem CID 91090761) has the molecular formula C23H18F8O5 and a molecular weight of 526.38 g/mol. Its IUPAC name is 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite.

Molecular Properties

Compound Name1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite
PubChem CID91090761
Molecular FormulaC23H18F8O5
Molecular Weight526.38 g/mol
Exact Mass526.10
IUPAC Name1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite
SMILESCOc1cc(OC)c(-c2cc(F)c(CF)c(F)c2)c(OC)c1.FOc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C16H15F3O3.C7H3F5O2/c1-20-10-6-14(21-2)16(15(7-10)22-3)9-4-12(18)11(8-17)13(19)5-9;8-5-3-4(14-12)1-2-6(5)13-7(9,10)11/h4-7H,8H2,1-3H3;1-3H
InChIKeyLVNHDJYINWDJPU-UHFFFAOYSA-N
XLogP7.11
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-(2,4,6-trimethoxyphenyl)benzene
CID 89145241
2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene
CID 89145117
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
2-fluoro-4-(2,4,6-trimethoxyphenyl)aniline
CID 61025671
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-(2,4,6-trifluorophenyl)benzene
CID 58738425
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
1-iodo-4-methoxy-2-(trifluoromethoxy)benzene
CID 53415973
4-methoxy-2-(trifluoromethoxy)benzenethiol
CID 170998408
2-fluoro-2-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 69346788

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite?
The IUPAC name of 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite (CID 91090761) is 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite.
What is the SMILES notation for 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite?
The canonical SMILES for 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite is COc1cc(OC)c(-c2cc(F)c(CF)c(F)c2)c(OC)c1.FOc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite?
The InChIKey is LVNHDJYINWDJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3.C7H3F5O2/c1-20-10-6-14(21-2)16(15(7-10)22-3)9-4-12(18)11(8-17)13(19)5-9;8-5-3-4(14-12)1-2-6(5)13-7(9,10)11/h4-7H,8H2,1-3H3;1-3H.
What are the key properties of 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite?
1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite has a molecular weight of 526.38 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite is sourced from PubChem (CID 91090761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).