N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine

C21H17BrClFN2O — CID 87309641

IUPACN-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine
SMILESCc1cc(Br)ccc1Nc1ccc(C(=NO)c2ccc(F)cc2C)c(Cl)c1
InChIInChI=1S/C21H17BrClFN2O/c1-12-10-15(24)4-6-17(12)21(26-27)18-7-5-16(11-19(18)23)25-20-8-3-14(22)9-13(20)2/h3-11,25,27H,1-2H3
InChIKeyNPFIYFMSDVGFSY-UHFFFAOYSA-N
MW447.74 g/mol
LogP6.83
Rot. Bonds4

About N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine

N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine (PubChem CID 87309641) has the molecular formula C21H17BrClFN2O and a molecular weight of 447.74 g/mol. Its IUPAC name is N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine
PubChem CID87309641
Molecular FormulaC21H17BrClFN2O
Molecular Weight447.74 g/mol
Exact Mass446.02
IUPAC NameN-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine
SMILESCc1cc(Br)ccc1Nc1ccc(C(=NO)c2ccc(F)cc2C)c(Cl)c1
InChIInChI=1S/C21H17BrClFN2O/c1-12-10-15(24)4-6-17(12)21(26-27)18-7-5-16(11-19(18)23)25-20-8-3-14(22)9-13(20)2/h3-11,25,27H,1-2H3
InChIKeyNPFIYFMSDVGFSY-UHFFFAOYSA-N
XLogP6.83
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 56.83
H-Bond Donors ≤ 52
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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Related Compounds

N-[[2-chloro-4-(4-chloroanilino)phenyl]-(2-methylphenyl)methylidene]hydroxylamine
CID 87309448
N-[[2-chloro-4-(2-ethylanilino)phenyl]-(2-methylphenyl)methylidene]hydroxylamine
CID 85073870
3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide
CID 90862055
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
2-chloro-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 6468797
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
(NE)-N-[[2-chloro-4-(2-methylanilino)phenyl]-(3-chlorothiophen-2-yl)methylidene]hydroxylamine
CID 10156413
ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate
CID 87790844
4-N-(2-chloro-4-fluorophenyl)-1-N-ethyl-2-methylbenzene-1,4-diamine
CID 156868277
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
4-fluoro-N-hydroxy-2-methylbenzenecarboximidoyl chloride
CID 130174120
1-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)urea
CID 17262139

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine?
The IUPAC name of N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine (CID 87309641) is N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine?
The canonical SMILES for N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine is Cc1cc(Br)ccc1Nc1ccc(C(=NO)c2ccc(F)cc2C)c(Cl)c1.
What is the InChIKey of N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine?
The InChIKey is NPFIYFMSDVGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClFN2O/c1-12-10-15(24)4-6-17(12)21(26-27)18-7-5-16(11-19(18)23)25-20-8-3-14(22)9-13(20)2/h3-11,25,27H,1-2H3.
What are the key properties of N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine?
N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine has a molecular weight of 447.74 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 87309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).