4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine

C12H9BrClFN2 — CID 107363718

IUPAC4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H9BrClFN2/c13-7-1-2-11(16)12(3-7)17-10-5-8(14)4-9(15)6-10/h1-6,17H,16H2
InChIKeyKCNJUIKVLFAMSR-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.57
Rot. Bonds2

About 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine

4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine (PubChem CID 107363718) has the molecular formula C12H9BrClFN2 and a molecular weight of 315.57 g/mol. Its IUPAC name is 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine
PubChem CID107363718
Molecular FormulaC12H9BrClFN2
Molecular Weight315.57 g/mol
Exact Mass313.96
IUPAC Name4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H9BrClFN2/c13-7-1-2-11(16)12(3-7)17-10-5-8(14)4-9(15)6-10/h1-6,17H,16H2
InChIKeyKCNJUIKVLFAMSR-UHFFFAOYSA-N
XLogP4.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.57
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

4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677
4-chloro-1-N-(3-chloro-5-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 107363679
3-N-(2,5-dibromophenyl)-5-fluorobenzene-1,3-diamine
CID 54955676
4-bromo-2-N-(2,4-dichlorophenyl)benzene-1,2-diamine
CID 65343558
2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
4-bromo-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 65343511
4-bromo-2-N-pyridin-4-ylbenzene-1,2-diamine
CID 90093407
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine
CID 107363731
1-N-(3-chloro-5-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 107363630
2-N-(2,4-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 62376625

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine (CID 107363718) is 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine is Nc1ccc(Br)cc1Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine?
The InChIKey is KCNJUIKVLFAMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2/c13-7-1-2-11(16)12(3-7)17-10-5-8(14)4-9(15)6-10/h1-6,17H,16H2.
What are the key properties of 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine?
4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine has a molecular weight of 315.57 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 107363718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).