(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane

C19H15F7O — CID 88941509

IUPAC(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane
SMILESC[C@@H]1CO[C@@H](c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)[C@H](F)C1
InChIInChI=1S/C19H15F7O/c1-9-4-16(23)18(27-8-9)10-2-3-12(13(20)5-10)11-6-14(21)17(15(22)7-11)19(24,25)26/h2-3,5-7,9,16,18H,4,8H2,1H3/t9-,16+,18-/m0/s1
InChIKeyJPVPFSUJJAGDKJ-ORCHDJNQSA-N
MW392.31 g/mol
LogP6.23
Rot. Bonds2

About (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane

(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane (PubChem CID 88941509) has the molecular formula C19H15F7O and a molecular weight of 392.31 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane
PubChem CID88941509
Molecular FormulaC19H15F7O
Molecular Weight392.31 g/mol
Exact Mass392.10
IUPAC Name(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane
SMILESC[C@@H]1CO[C@@H](c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)[C@H](F)C1
InChIInChI=1S/C19H15F7O/c1-9-4-16(23)18(27-8-9)10-2-3-12(13(20)5-10)11-6-14(21)17(15(22)7-11)19(24,25)26/h2-3,5-7,9,16,18H,4,8H2,1H3/t9-,16+,18-/m0/s1
InChIKeyJPVPFSUJJAGDKJ-ORCHDJNQSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447882
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-5-propyloxolane
CID 58555511
5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 15509288
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane?
The IUPAC name of (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane (CID 88941509) is (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane.
What is the SMILES notation for (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane?
The canonical SMILES for (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane is C[C@@H]1CO[C@@H](c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)[C@H](F)C1.
What is the InChIKey of (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane?
The InChIKey is JPVPFSUJJAGDKJ-ORCHDJNQSA-N. The full InChI is InChI=1S/C19H15F7O/c1-9-4-16(23)18(27-8-9)10-2-3-12(13(20)5-10)11-6-14(21)17(15(22)7-11)19(24,25)26/h2-3,5-7,9,16,18H,4,8H2,1H3/t9-,16+,18-/m0/s1.
What are the key properties of (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane?
(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane has a molecular weight of 392.31 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane is sourced from PubChem (CID 88941509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).