3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C13H10BrF2N3O2 — CID 102855574

IUPAC3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2cc(Br)c(F)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrF2N3O2/c1-17-7-2-8(4-9(3-7)19(20)21)18-13-5-10(14)11(15)6-12(13)16/h2-6,17-18H,1H3
InChIKeyDIOKNRUUHUMKQO-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.42
Rot. Bonds4

About 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 102855574) has the molecular formula C13H10BrF2N3O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID102855574
Molecular FormulaC13H10BrF2N3O2
Molecular Weight358.14 g/mol
Exact Mass356.99
IUPAC Name3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2cc(Br)c(F)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrF2N3O2/c1-17-7-2-8(4-9(3-7)19(20)21)18-13-5-10(14)11(15)6-12(13)16/h2-6,17-18H,1H3
InChIKeyDIOKNRUUHUMKQO-UHFFFAOYSA-N
XLogP4.42
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 102855574) is 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2cc(Br)c(F)cc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is DIOKNRUUHUMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3O2/c1-17-7-2-8(4-9(3-7)19(20)21)18-13-5-10(14)11(15)6-12(13)16/h2-6,17-18H,1H3.
What are the key properties of 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 358.14 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 102855574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).