[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine

C13H15F6NO2 — CID 123886548

IUPAC[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine
SMILESCOCOC(c1cc(CN)ccc1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO2/c1-8-3-4-9(6-20)5-10(8)11(12(14,15)16,13(17,18)19)22-7-21-2/h3-5H,6-7,20H2,1-2H3
InChIKeyXPIHOJKMBSFEJW-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.39
Rot. Bonds5

About [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine

[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine (PubChem CID 123886548) has the molecular formula C13H15F6NO2 and a molecular weight of 331.26 g/mol. Its IUPAC name is [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine.

Molecular Properties

Compound Name[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine
PubChem CID123886548
Molecular FormulaC13H15F6NO2
Molecular Weight331.26 g/mol
Exact Mass331.10
IUPAC Name[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine
SMILESCOCOC(c1cc(CN)ccc1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO2/c1-8-3-4-9(6-20)5-10(8)11(12(14,15)16,13(17,18)19)22-7-21-2/h3-5H,6-7,20H2,1-2H3
InChIKeyXPIHOJKMBSFEJW-UHFFFAOYSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine?
The IUPAC name of [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine (CID 123886548) is [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine.
What is the SMILES notation for [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine?
The canonical SMILES for [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine is COCOC(c1cc(CN)ccc1C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine?
The InChIKey is XPIHOJKMBSFEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO2/c1-8-3-4-9(6-20)5-10(8)11(12(14,15)16,13(17,18)19)22-7-21-2/h3-5H,6-7,20H2,1-2H3.
What are the key properties of [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine?
[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine has a molecular weight of 331.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methanamine is sourced from PubChem (CID 123886548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).