(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine

C14H13BrF4N2O — CID 170347000

IUPAC(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine
SMILESCO/N=C/c1cn(CC(C)C(F)(F)F)c2cc(Br)c(F)cc12
InChIInChI=1S/C14H13BrF4N2O/c1-8(14(17,18)19)6-21-7-9(5-20-22-2)10-3-12(16)11(15)4-13(10)21/h3-5,7-8H,6H2,1-2H3/b20-5+
InChIKeyLWQJLQXNQWSPSC-DENHBWNVSA-N
MW381.17 g/mol
LogP4.72
Rot. Bonds4

About (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine

(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine (PubChem CID 170347000) has the molecular formula C14H13BrF4N2O and a molecular weight of 381.17 g/mol. Its IUPAC name is (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine
PubChem CID170347000
Molecular FormulaC14H13BrF4N2O
Molecular Weight381.17 g/mol
Exact Mass380.01
IUPAC Name(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine
SMILESCO/N=C/c1cn(CC(C)C(F)(F)F)c2cc(Br)c(F)cc12
InChIInChI=1S/C14H13BrF4N2O/c1-8(14(17,18)19)6-21-7-9(5-20-22-2)10-3-12(16)11(15)4-13(10)21/h3-5,7-8H,6H2,1-2H3/b20-5+
InChIKeyLWQJLQXNQWSPSC-DENHBWNVSA-N
XLogP4.72
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine (CID 170347000) is (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine is CO/N=C/c1cn(CC(C)C(F)(F)F)c2cc(Br)c(F)cc12.
What is the InChIKey of (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine?
The InChIKey is LWQJLQXNQWSPSC-DENHBWNVSA-N. The full InChI is InChI=1S/C14H13BrF4N2O/c1-8(14(17,18)19)6-21-7-9(5-20-22-2)10-3-12(16)11(15)4-13(10)21/h3-5,7-8H,6H2,1-2H3/b20-5+.
What are the key properties of (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine?
(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine has a molecular weight of 381.17 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine is sourced from PubChem (CID 170347000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).