1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene

C14H12BrF3O2 — CID 164519749

IUPAC1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene
SMILESCOCOC(c1cc(Br)c2ccccc2c1)C(F)(F)F
InChIInChI=1S/C14H12BrF3O2/c1-19-8-20-13(14(16,17)18)10-6-9-4-2-3-5-11(9)12(15)7-10/h2-7,13H,8H2,1H3
InChIKeyAHJSFVFAJAEHSJ-UHFFFAOYSA-N
MW349.15 g/mol
LogP4.83
Rot. Bonds4

About 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene

1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene (PubChem CID 164519749) has the molecular formula C14H12BrF3O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene.

Molecular Properties

Compound Name1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene
PubChem CID164519749
Molecular FormulaC14H12BrF3O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene
SMILESCOCOC(c1cc(Br)c2ccccc2c1)C(F)(F)F
InChIInChI=1S/C14H12BrF3O2/c1-19-8-20-13(14(16,17)18)10-6-9-4-2-3-5-11(9)12(15)7-10/h2-7,13H,8H2,1H3
InChIKeyAHJSFVFAJAEHSJ-UHFFFAOYSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene?
The IUPAC name of 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene (CID 164519749) is 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene.
What is the SMILES notation for 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene?
The canonical SMILES for 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene is COCOC(c1cc(Br)c2ccccc2c1)C(F)(F)F.
What is the InChIKey of 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene?
The InChIKey is AHJSFVFAJAEHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3O2/c1-19-8-20-13(14(16,17)18)10-6-9-4-2-3-5-11(9)12(15)7-10/h2-7,13H,8H2,1H3.
What are the key properties of 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene?
1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene has a molecular weight of 349.15 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2,2,2-trifluoro-1-(methoxymethoxy)ethyl]naphthalene is sourced from PubChem (CID 164519749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).