2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol

C20H20F4O3 — CID 126725233

IUPAC2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
SMILESCCCC1(C)COC(O)(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H20F4O3/c1-3-6-19(2)10-26-20(25,27-11-19)13-4-5-14(15(21)9-13)12-7-16(22)18(24)17(23)8-12/h4-5,7-9,25H,3,6,10-11H2,1-2H3
InChIKeyIFHLHNZXYCOBJR-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.87
Rot. Bonds4

About 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol (PubChem CID 126725233) has the molecular formula C20H20F4O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol.

Molecular Properties

Compound Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
PubChem CID126725233
Molecular FormulaC20H20F4O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
SMILESCCCC1(C)COC(O)(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H20F4O3/c1-3-6-19(2)10-26-20(25,27-11-19)13-4-5-14(15(21)9-13)12-7-16(22)18(24)17(23)8-12/h4-5,7-9,25H,3,6,10-11H2,1-2H3
InChIKeyIFHLHNZXYCOBJR-UHFFFAOYSA-N
XLogP4.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725203
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725287
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725199
2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725169
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725216
4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
CID 118634225
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990775
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810720
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990816
1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990884

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?
The IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol (CID 126725233) is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol.
What is the SMILES notation for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?
The canonical SMILES for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol is CCCC1(C)COC(O)(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?
The InChIKey is IFHLHNZXYCOBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O3/c1-3-6-19(2)10-26-20(25,27-11-19)13-4-5-14(15(21)9-13)12-7-16(22)18(24)17(23)8-12/h4-5,7-9,25H,3,6,10-11H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol has a molecular weight of 384.37 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol is sourced from PubChem (CID 126725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).