2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene

C23H18F6O5 — CID 89145117

IUPAC2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(-c2ccc(C(F)(F)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)c(OC)c1
InChIInChI=1S/C23H18F6O5/c1-30-16-11-19(31-2)21(20(12-16)32-3)13-4-9-17(18(24)10-13)22(25,26)33-14-5-7-15(8-6-14)34-23(27,28)29/h4-12H,1-3H3
InChIKeyKENWSKHLPJNNHL-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.55
Rot. Bonds8

About 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene

2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene (PubChem CID 89145117) has the molecular formula C23H18F6O5 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene
PubChem CID89145117
Molecular FormulaC23H18F6O5
Molecular Weight488.38 g/mol
Exact Mass488.11
IUPAC Name2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(-c2ccc(C(F)(F)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)c(OC)c1
InChIInChI=1S/C23H18F6O5/c1-30-16-11-19(31-2)21(20(12-16)32-3)13-4-9-17(18(24)10-13)22(25,26)33-14-5-7-15(8-6-14)34-23(27,28)29/h4-12H,1-3H3
InChIKeyKENWSKHLPJNNHL-UHFFFAOYSA-N
XLogP6.55
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene (CID 89145117) is 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(-c2ccc(C(F)(F)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)c(OC)c1.
What is the InChIKey of 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene?
The InChIKey is KENWSKHLPJNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O5/c1-30-16-11-19(31-2)21(20(12-16)32-3)13-4-9-17(18(24)10-13)22(25,26)33-14-5-7-15(8-6-14)34-23(27,28)29/h4-12H,1-3H3.
What are the key properties of 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene?
2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene has a molecular weight of 488.38 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 89145117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).