2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene

C26H21F7O2 — CID 88552495

IUPAC2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene
SMILESCCCc1ccc(OC(F)(F)c2ccc3c(c2F)C(F)C(F)c2c-3ccc(OCC)c2F)c(F)c1
InChIInChI=1S/C26H21F7O2/c1-3-5-13-6-10-18(17(27)12-13)35-26(32,33)16-9-7-14-15-8-11-19(34-4-2)23(29)21(15)25(31)24(30)20(14)22(16)28/h6-12,24-25H,3-5H2,1-2H3
InChIKeyBFNAXVRSCADURF-UHFFFAOYSA-N
MW498.44 g/mol
LogP8.29
Rot. Bonds7

About 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene

2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene (PubChem CID 88552495) has the molecular formula C26H21F7O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene
PubChem CID88552495
Molecular FormulaC26H21F7O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene
SMILESCCCc1ccc(OC(F)(F)c2ccc3c(c2F)C(F)C(F)c2c-3ccc(OCC)c2F)c(F)c1
InChIInChI=1S/C26H21F7O2/c1-3-5-13-6-10-18(17(27)12-13)35-26(32,33)16-9-7-14-15-8-11-19(34-4-2)23(29)21(15)25(31)24(30)20(14)22(16)28/h6-12,24-25H,3-5H2,1-2H3
InChIKeyBFNAXVRSCADURF-UHFFFAOYSA-N
XLogP8.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene with MolForge

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Related Compounds

2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene
CID 88552614
1-[(2,3-difluoro-4-propoxyphenoxy)-difluoromethyl]-4-ethoxy-2,3-difluorobenzene
CID 20576213
1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene
CID 167121514
1,2-diethoxy-4-propylbenzene
CID 3995471
2-(difluoromethyl)-1-[difluoro-(4-propylphenoxy)methyl]-4-(4-ethoxy-2-fluorophenyl)-3-fluorobenzene
CID 58953452
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552783
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
2,3-difluoro-1-[4-(2-fluoro-4-propylphenyl)phenyl]-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 118858770
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
CID 58953415
1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene?
The IUPAC name of 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene (CID 88552495) is 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene is CCCc1ccc(OC(F)(F)c2ccc3c(c2F)C(F)C(F)c2c-3ccc(OCC)c2F)c(F)c1.
What is the InChIKey of 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene?
The InChIKey is BFNAXVRSCADURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7O2/c1-3-5-13-6-10-18(17(27)12-13)35-26(32,33)16-9-7-14-15-8-11-19(34-4-2)23(29)21(15)25(31)24(30)20(14)22(16)28/h6-12,24-25H,3-5H2,1-2H3.
What are the key properties of 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene?
2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene has a molecular weight of 498.44 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene is sourced from PubChem (CID 88552495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).