1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine

C20H20F5NO3 — CID 134561152

IUPAC1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine
SMILESCCC(N)C1COC(c2cc(F)c(OCc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H20F5NO3/c1-2-17(26)12-8-28-20(29-9-12)11-5-15(23)19(16(24)6-11)27-7-10-3-13(21)18(25)14(22)4-10/h3-6,12,17,20H,2,7-9,26H2,1H3
InChIKeyYQBFIKUPZCEBME-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.36
Rot. Bonds6

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

1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine (PubChem CID 134561152) has the molecular formula C20H20F5NO3 and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine.

Molecular Properties

Compound Name1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine
PubChem CID134561152
Molecular FormulaC20H20F5NO3
Molecular Weight417.37 g/mol
Exact Mass417.14
IUPAC Name1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine
SMILESCCC(N)C1COC(c2cc(F)c(OCc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H20F5NO3/c1-2-17(26)12-8-28-20(29-9-12)11-5-15(23)19(16(24)6-11)27-7-10-3-13(21)18(25)14(22)4-10/h3-6,12,17,20H,2,7-9,26H2,1H3
InChIKeyYQBFIKUPZCEBME-UHFFFAOYSA-N
XLogP4.36
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine?
The IUPAC name of 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine (CID 134561152) is 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine.
What is the SMILES notation for 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine?
The canonical SMILES for 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine is CCC(N)C1COC(c2cc(F)c(OCc3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine?
The InChIKey is YQBFIKUPZCEBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO3/c1-2-17(26)12-8-28-20(29-9-12)11-5-15(23)19(16(24)6-11)27-7-10-3-13(21)18(25)14(22)4-10/h3-6,12,17,20H,2,7-9,26H2,1H3.
What are the key properties of 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine?
1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine has a molecular weight of 417.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3-dioxan-5-yl]propan-1-amine is sourced from PubChem (CID 134561152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).