(NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine

C15H13BrFNO2 — CID 155415585

IUPAC(NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine
SMILESCOc1cc(-c2cccc(Br)c2C)cc(F)c1/C=N/O
InChIInChI=1S/C15H13BrFNO2/c1-9-11(4-3-5-13(9)16)10-6-14(17)12(8-18-19)15(7-10)20-2/h3-8,19H,1-2H3/b18-8+
InChIKeyFKGRGKYBNDDZJW-QGMBQPNBSA-N
MW338.18 g/mol
LogP4.38
Rot. Bonds3

About (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine

(NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine (PubChem CID 155415585) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine
PubChem CID155415585
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name(NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine
SMILESCOc1cc(-c2cccc(Br)c2C)cc(F)c1/C=N/O
InChIInChI=1S/C15H13BrFNO2/c1-9-11(4-3-5-13(9)16)10-6-14(17)12(8-18-19)15(7-10)20-2/h3-8,19H,1-2H3/b18-8+
InChIKeyFKGRGKYBNDDZJW-QGMBQPNBSA-N
XLogP4.38
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine (CID 155415585) is (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine is COc1cc(-c2cccc(Br)c2C)cc(F)c1/C=N/O.
What is the InChIKey of (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine?
The InChIKey is FKGRGKYBNDDZJW-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-11(4-3-5-13(9)16)10-6-14(17)12(8-18-19)15(7-10)20-2/h3-8,19H,1-2H3/b18-8+.
What are the key properties of (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine?
(NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine has a molecular weight of 338.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-(3-bromo-2-methylphenyl)-2-fluoro-6-methoxyphenyl]methylidene]hydroxylamine is sourced from PubChem (CID 155415585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).