N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine

C15H13BrFNOS — CID 131722872

IUPACN-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine
SMILESCSc1ccc(CC(=NO)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C15H13BrFNOS/c1-20-15-7-2-10(8-13(15)17)9-14(18-19)11-3-5-12(16)6-4-11/h2-8,19H,9H2,1H3
InChIKeyGDOOGOXZQKBVDA-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.73
Rot. Bonds4

About N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine

N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine (PubChem CID 131722872) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine
PubChem CID131722872
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC NameN-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine
SMILESCSc1ccc(CC(=NO)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C15H13BrFNOS/c1-20-15-7-2-10(8-13(15)17)9-14(18-19)11-3-5-12(16)6-4-11/h2-8,19H,9H2,1H3
InChIKeyGDOOGOXZQKBVDA-UHFFFAOYSA-N
XLogP4.73
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.73
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 N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine (CID 131722872) is N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine is CSc1ccc(CC(=NO)c2ccc(Br)cc2)cc1F.
What is the InChIKey of N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine?
The InChIKey is GDOOGOXZQKBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c1-20-15-7-2-10(8-13(15)17)9-14(18-19)11-3-5-12(16)6-4-11/h2-8,19H,9H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine?
N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine has a molecular weight of 354.24 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 131722872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).