N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine

C17H15BrClFN4O2 — CID 67301405

IUPACN-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine
SMILESCCC(Cl)Oc1cc2nnnc(Nc3ccc(Br)c(F)c3)c2cc1OC
InChIInChI=1S/C17H15BrClFN4O2/c1-3-16(19)26-15-8-13-10(7-14(15)25-2)17(23-24-22-13)21-9-4-5-11(18)12(20)6-9/h4-8,16H,3H2,1-2H3,(H,21,22,23)
InChIKeyHINDHTYHTMODQA-UHFFFAOYSA-N
MW441.69 g/mol
LogP5.03
Rot. Bonds6

About N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine

N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine (PubChem CID 67301405) has the molecular formula C17H15BrClFN4O2 and a molecular weight of 441.69 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine
PubChem CID67301405
Molecular FormulaC17H15BrClFN4O2
Molecular Weight441.69 g/mol
Exact Mass440.01
IUPAC NameN-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine
SMILESCCC(Cl)Oc1cc2nnnc(Nc3ccc(Br)c(F)c3)c2cc1OC
InChIInChI=1S/C17H15BrClFN4O2/c1-3-16(19)26-15-8-13-10(7-14(15)25-2)17(23-24-22-13)21-9-4-5-11(18)12(20)6-9/h4-8,16H,3H2,1-2H3,(H,21,22,23)
InChIKeyHINDHTYHTMODQA-UHFFFAOYSA-N
XLogP5.03
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(1-chloropropoxy)-6-methoxy-N-(4-methylphenyl)-1,2,3-benzotriazin-4-amine
CID 67301092
N-(4-bromo-3-fluorophenyl)-7-ethoxy-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67301488
7-butoxy-N-(4-fluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67300948
7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67301345
7-butoxy-6-methoxy-N-phenyl-1,2,3-benzotriazin-4-amine
CID 25059452
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67301088
(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate
CID 141243552
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
CID 70205822

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine (CID 67301405) is N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine is CCC(Cl)Oc1cc2nnnc(Nc3ccc(Br)c(F)c3)c2cc1OC.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine?
The InChIKey is HINDHTYHTMODQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN4O2/c1-3-16(19)26-15-8-13-10(7-14(15)25-2)17(23-24-22-13)21-9-4-5-11(18)12(20)6-9/h4-8,16H,3H2,1-2H3,(H,21,22,23).
What are the key properties of N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine?
N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine has a molecular weight of 441.69 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine is sourced from PubChem (CID 67301405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).