2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine

C22H17F4NO2 — CID 129215343

IUPAC2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
SMILESNC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H17F4NO2/c23-18-6-3-13(8-21(18)26)16-4-1-12(7-19(16)24)17-5-2-14(9-20(17)25)22-28-10-15(27)11-29-22/h1-9,15,22H,10-11,27H2
InChIKeyIIKLVDWPBHMNBC-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.95
Rot. Bonds3

About 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine (PubChem CID 129215343) has the molecular formula C22H17F4NO2 and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
PubChem CID129215343
Molecular FormulaC22H17F4NO2
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
SMILESNC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H17F4NO2/c23-18-6-3-13(8-21(18)26)16-4-1-12(7-19(16)24)17-5-2-14(9-20(17)25)22-28-10-15(27)11-29-22/h1-9,15,22H,10-11,27H2
InChIKeyIIKLVDWPBHMNBC-UHFFFAOYSA-N
XLogP4.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
CID 135161744
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
CID 129171145
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447938
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
CID 89129225
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine (CID 129215343) is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine is NC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine?
The InChIKey is IIKLVDWPBHMNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO2/c23-18-6-3-13(8-21(18)26)16-4-1-12(7-19(16)24)17-5-2-14(9-20(17)25)22-28-10-15(27)11-29-22/h1-9,15,22H,10-11,27H2.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine?
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine has a molecular weight of 403.38 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 129215343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).