2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine

C16H14F3NO2 — CID 129171145

IUPAC2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
SMILESNC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/C16H14F3NO2/c17-13-5-11(6-14(18)15(13)19)9-1-3-10(4-2-9)16-21-7-12(20)8-22-16/h1-6,12,16H,7-8,20H2
InChIKeyIGMODOYUFGAAKK-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.14
Rot. Bonds2

About 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine

2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine (PubChem CID 129171145) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
PubChem CID129171145
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
SMILESNC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/C16H14F3NO2/c17-13-5-11(6-14(18)15(13)19)9-1-3-10(4-2-9)16-21-7-12(20)8-22-16/h1-6,12,16H,7-8,20H2
InChIKeyIGMODOYUFGAAKK-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.14
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

5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 130218085
5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
CID 122500762
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
CID 129171150
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine?
The IUPAC name of 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine (CID 129171145) is 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine is NC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine?
The InChIKey is IGMODOYUFGAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-13-5-11(6-14(18)15(13)19)9-1-3-10(4-2-9)16-21-7-12(20)8-22-16/h1-6,12,16H,7-8,20H2.
What are the key properties of 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine?
2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine has a molecular weight of 309.29 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 129171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).