2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene

C16H16BrF3O3 — CID 68537607

IUPAC2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene
SMILESCOCOc1c(Br)c(CCC(F)(F)F)cc2cc(OC)ccc12
InChIInChI=1S/C16H16BrF3O3/c1-21-9-23-15-13-4-3-12(22-2)8-11(13)7-10(14(15)17)5-6-16(18,19)20/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyIGUJYLLMZBODDM-UHFFFAOYSA-N
MW393.20 g/mol
LogP5.09
Rot. Bonds6

About 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene

2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene (PubChem CID 68537607) has the molecular formula C16H16BrF3O3 and a molecular weight of 393.20 g/mol. Its IUPAC name is 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene.

Molecular Properties

Compound Name2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene
PubChem CID68537607
Molecular FormulaC16H16BrF3O3
Molecular Weight393.20 g/mol
Exact Mass392.02
IUPAC Name2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene
SMILESCOCOc1c(Br)c(CCC(F)(F)F)cc2cc(OC)ccc12
InChIInChI=1S/C16H16BrF3O3/c1-21-9-23-15-13-4-3-12(22-2)8-11(13)7-10(14(15)17)5-6-16(18,19)20/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyIGUJYLLMZBODDM-UHFFFAOYSA-N
XLogP5.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.20
LogP ≤ 55.09
H-Bond Donors ≤ 50
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 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene?
The IUPAC name of 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene (CID 68537607) is 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene.
What is the SMILES notation for 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene?
The canonical SMILES for 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene is COCOc1c(Br)c(CCC(F)(F)F)cc2cc(OC)ccc12.
What is the InChIKey of 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene?
The InChIKey is IGUJYLLMZBODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O3/c1-21-9-23-15-13-4-3-12(22-2)8-11(13)7-10(14(15)17)5-6-16(18,19)20/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene?
2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene has a molecular weight of 393.20 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-1-(methoxymethoxy)-3-(3,3,3-trifluoropropyl)naphthalene is sourced from PubChem (CID 68537607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).