N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine

C22H20BrFN2O — CID 173006085

IUPACN-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine
SMILESCc1ccccc1C(CC=NO)(c1ccc(Br)cc1)c1cc(F)ncc1C
InChIInChI=1S/C22H20BrFN2O/c1-15-5-3-4-6-19(15)22(11-12-26-27,17-7-9-18(23)10-8-17)20-13-21(24)25-14-16(20)2/h3-10,12-14,27H,11H2,1-2H3
InChIKeySRPBXVPPGFOKQO-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.78
Rot. Bonds5

About N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine

N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine (PubChem CID 173006085) has the molecular formula C22H20BrFN2O and a molecular weight of 427.32 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine
PubChem CID173006085
Molecular FormulaC22H20BrFN2O
Molecular Weight427.32 g/mol
Exact Mass426.07
IUPAC NameN-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine
SMILESCc1ccccc1C(CC=NO)(c1ccc(Br)cc1)c1cc(F)ncc1C
InChIInChI=1S/C22H20BrFN2O/c1-15-5-3-4-6-19(15)22(11-12-26-27,17-7-9-18(23)10-8-17)20-13-21(24)25-14-16(20)2/h3-10,12-14,27H,11H2,1-2H3
InChIKeySRPBXVPPGFOKQO-UHFFFAOYSA-N
XLogP5.78
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine?
The IUPAC name of N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine (CID 173006085) is N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine.
What is the SMILES notation for N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine?
The canonical SMILES for N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine is Cc1ccccc1C(CC=NO)(c1ccc(Br)cc1)c1cc(F)ncc1C.
What is the InChIKey of N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine?
The InChIKey is SRPBXVPPGFOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O/c1-15-5-3-4-6-19(15)22(11-12-26-27,17-7-9-18(23)10-8-17)20-13-21(24)25-14-16(20)2/h3-10,12-14,27H,11H2,1-2H3.
What are the key properties of N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine?
N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine has a molecular weight of 427.32 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine is sourced from PubChem (CID 173006085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).