5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane

C19H15F7O2 — CID 129159350

IUPAC5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
SMILESCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C19H15F7O2/c1-9-2-3-10(8-27-9)12-4-5-13(17(23)16(12)22)19(25,26)28-11-6-14(20)18(24)15(21)7-11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyQSXFSUVLRBNILX-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.79
Rot. Bonds4

About 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane

5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane (PubChem CID 129159350) has the molecular formula C19H15F7O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
PubChem CID129159350
Molecular FormulaC19H15F7O2
Molecular Weight408.31 g/mol
Exact Mass408.10
IUPAC Name5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
SMILESCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C19H15F7O2/c1-9-2-3-10(8-27-9)12-4-5-13(17(23)16(12)22)19(25,26)28-11-6-14(20)18(24)15(21)7-11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyQSXFSUVLRBNILX-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
CID 135223858
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
5-(2,3-difluoro-4-iodophenyl)-2-methyloxane
CID 134454496
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 118603335
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222847
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726

Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane?
The IUPAC name of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane (CID 129159350) is 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane.
What is the SMILES notation for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane?
The canonical SMILES for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane is CC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane?
The InChIKey is QSXFSUVLRBNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7O2/c1-9-2-3-10(8-27-9)12-4-5-13(17(23)16(12)22)19(25,26)28-11-6-14(20)18(24)15(21)7-11/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane?
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane has a molecular weight of 408.31 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane is sourced from PubChem (CID 129159350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).