2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene

C21H13F7O — CID 58402371

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
SMILESCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3
InChIKeyZTUBOAYBUBUTPH-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.74
Rot. Bonds5

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene (PubChem CID 58402371) has the molecular formula C21H13F7O and a molecular weight of 414.32 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
PubChem CID58402371
Molecular FormulaC21H13F7O
Molecular Weight414.32 g/mol
Exact Mass414.09
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
SMILESCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3
InChIKeyZTUBOAYBUBUTPH-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene (CID 58402371) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene is CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
The InChIKey is ZTUBOAYBUBUTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene has a molecular weight of 414.32 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene is sourced from PubChem (CID 58402371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).