N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide

C15H12BrClFN3O — CID 143014342

IUPACN-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1ccc(C=O)c(Nc2ccc(Br)cc2Cl)c1F
InChIInChI=1S/C15H12BrClFN3O/c1-19-8-20-13-4-2-9(7-22)15(14(13)18)21-12-5-3-10(16)6-11(12)17/h2-8,21H,1H3,(H,19,20)
InChIKeyDOGWOJUCAHSWRN-UHFFFAOYSA-N
MW384.64 g/mol
LogP4.87
Rot. Bonds5

About N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide

N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide (PubChem CID 143014342) has the molecular formula C15H12BrClFN3O and a molecular weight of 384.64 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide
PubChem CID143014342
Molecular FormulaC15H12BrClFN3O
Molecular Weight384.64 g/mol
Exact Mass382.98
IUPAC NameN-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1ccc(C=O)c(Nc2ccc(Br)cc2Cl)c1F
InChIInChI=1S/C15H12BrClFN3O/c1-19-8-20-13-4-2-9(7-22)15(14(13)18)21-12-5-3-10(16)6-11(12)17/h2-8,21H,1H3,(H,19,20)
InChIKeyDOGWOJUCAHSWRN-UHFFFAOYSA-N
XLogP4.87
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate
CID 143382823
methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate
CID 69100438
2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine
CID 142984555
7-(4-bromo-2-chloroanilino)-5,6-difluoro-3-methyl-2,3-dihydroisoindol-1-one
CID 11361222
5-bromo-2-(4-fluoroanilino)benzaldehyde
CID 17201740
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
3-amino-N-(4-bromo-2-chlorophenyl)-2,5-difluorobenzamide
CID 107120481
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531
(4-bromo-2-chlorophenyl)urea
CID 60759349
1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine
CID 65468110

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide?
The IUPAC name of N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide (CID 143014342) is N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide is C/N=C/Nc1ccc(C=O)c(Nc2ccc(Br)cc2Cl)c1F.
What is the InChIKey of N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide?
The InChIKey is DOGWOJUCAHSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN3O/c1-19-8-20-13-4-2-9(7-22)15(14(13)18)21-12-5-3-10(16)6-11(12)17/h2-8,21H,1H3,(H,19,20).
What are the key properties of N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide?
N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide has a molecular weight of 384.64 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide is sourced from PubChem (CID 143014342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).