2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine

C13H11BrClFN2 — CID 114048359

IUPAC2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cc(F)ccc2Cl)c(Br)cc1N
InChIInChI=1S/C13H11BrClFN2/c1-7-4-12(9(14)6-11(7)17)18-13-5-8(16)2-3-10(13)15/h2-6,18H,17H2,1H3
InChIKeyZBPYIFJGTLVIBY-UHFFFAOYSA-N
MW329.60 g/mol
LogP4.88
Rot. Bonds2

About 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine

2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine (PubChem CID 114048359) has the molecular formula C13H11BrClFN2 and a molecular weight of 329.60 g/mol. Its IUPAC name is 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine
PubChem CID114048359
Molecular FormulaC13H11BrClFN2
Molecular Weight329.60 g/mol
Exact Mass327.98
IUPAC Name2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cc(F)ccc2Cl)c(Br)cc1N
InChIInChI=1S/C13H11BrClFN2/c1-7-4-12(9(14)6-11(7)17)18-13-5-8(16)2-3-10(13)15/h2-6,18H,17H2,1H3
InChIKeyZBPYIFJGTLVIBY-UHFFFAOYSA-N
XLogP4.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine
CID 114048136
2-N-(2-chloro-5-fluorophenyl)-4-fluorobenzene-1,2-diamine
CID 107526804
1-N-(2-bromo-5-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107634444
4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
CID 107634431
2-N-(2-bromo-4-chlorophenyl)-4-fluorobenzene-1,2-diamine
CID 81262967
4-bromo-1-N-(5-bromo-2-chlorophenyl)-5-fluorobenzene-1,2-diamine
CID 66112308
4-fluoro-2-N-(2,4,5-trimethylphenyl)benzene-1,2-diamine
CID 115124059
4-N-(2-chloro-5-fluorophenyl)pyrimidine-4,5-diamine
CID 107526809
1-N-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107526797
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
2-N-(2,4-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 62376625

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine (CID 114048359) is 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine is Cc1cc(Nc2cc(F)ccc2Cl)c(Br)cc1N.
What is the InChIKey of 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine?
The InChIKey is ZBPYIFJGTLVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2/c1-7-4-12(9(14)6-11(7)17)18-13-5-8(16)2-3-10(13)15/h2-6,18H,17H2,1H3.
What are the key properties of 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine?
2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine has a molecular weight of 329.60 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114048359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).