5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane

C19H15F7O2 — CID 135223858

IUPAC5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
SMILESCc1ccc(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)OC2)c(F)c1F
InChIInChI=1S/C19H15F7O2/c1-9-2-4-12(17(23)16(9)22)10-3-5-15(27-8-10)19(25,26)28-11-6-13(20)18(24)14(21)7-11/h2,4,6-7,10,15H,3,5,8H2,1H3
InChIKeyQMPQXYXOYJOVJY-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.62
Rot. Bonds4

About 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane

5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane (PubChem CID 135223858) has the molecular formula C19H15F7O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
PubChem CID135223858
Molecular FormulaC19H15F7O2
Molecular Weight408.31 g/mol
Exact Mass408.10
IUPAC Name5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
SMILESCc1ccc(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)OC2)c(F)c1F
InChIInChI=1S/C19H15F7O2/c1-9-2-4-12(17(23)16(9)22)10-3-5-15(27-8-10)19(25,26)28-11-6-13(20)18(24)14(21)7-11/h2,4,6-7,10,15H,3,5,8H2,1H3
InChIKeyQMPQXYXOYJOVJY-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane
CID 118900621
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 118603335
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
5-(2,3-difluoro-4-methylphenyl)-2-(4-methylphenyl)oxane
CID 21337873
5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122502084
1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene
CID 135223734
5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
CID 21337869

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane?
The IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane (CID 135223858) is 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane.
What is the SMILES notation for 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane?
The canonical SMILES for 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane is Cc1ccc(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)OC2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane?
The InChIKey is QMPQXYXOYJOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7O2/c1-9-2-4-12(17(23)16(9)22)10-3-5-15(27-8-10)19(25,26)28-11-6-13(20)18(24)14(21)7-11/h2,4,6-7,10,15H,3,5,8H2,1H3.
What are the key properties of 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane?
5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane has a molecular weight of 408.31 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane is sourced from PubChem (CID 135223858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).