(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine

C21H17BrClFN2O — CID 87096890

IUPAC(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
SMILESCc1cc(C(C/C=N/O)(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C21H17BrClFN2O/c1-14-12-16(8-10-25-14)21(9-11-26-27,15-2-4-17(22)5-3-15)19-7-6-18(23)13-20(19)24/h2-8,10-13,27H,9H2,1H3/b26-11+
InChIKeyGWAPPDNTHVEJBU-KBKYJPHKSA-N
MW447.74 g/mol
LogP6.13
Rot. Bonds5

About (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine

(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine (PubChem CID 87096890) has the molecular formula C21H17BrClFN2O and a molecular weight of 447.74 g/mol. Its IUPAC name is (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
PubChem CID87096890
Molecular FormulaC21H17BrClFN2O
Molecular Weight447.74 g/mol
Exact Mass446.02
IUPAC Name(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
SMILESCc1cc(C(C/C=N/O)(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C21H17BrClFN2O/c1-14-12-16(8-10-25-14)21(9-11-26-27,15-2-4-17(22)5-3-15)19-7-6-18(23)13-20(19)24/h2-8,10-13,27H,9H2,1H3/b26-11+
InChIKeyGWAPPDNTHVEJBU-KBKYJPHKSA-N
XLogP6.13
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 56.13
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-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine (CID 87096890) is (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine is Cc1cc(C(C/C=N/O)(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1.
What is the InChIKey of (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine?
The InChIKey is GWAPPDNTHVEJBU-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17BrClFN2O/c1-14-12-16(8-10-25-14)21(9-11-26-27,15-2-4-17(22)5-3-15)19-7-6-18(23)13-20(19)24/h2-8,10-13,27H,9H2,1H3/b26-11+.
What are the key properties of (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine?
(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine has a molecular weight of 447.74 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine is sourced from PubChem (CID 87096890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).