5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine

C7H7BrF2N2 — CID 70699919

IUPAC5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)cc(Br)c(F)c1F
InChIInChI=1S/C7H7BrF2N2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,12H,11H2,1H3
InChIKeyMDQHTXCGSHNVFE-UHFFFAOYSA-N
MW237.05 g/mol
LogP2.35
Rot. Bonds1

About 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine

5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 70699919) has the molecular formula C7H7BrF2N2 and a molecular weight of 237.05 g/mol. Its IUPAC name is 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine
PubChem CID70699919
Molecular FormulaC7H7BrF2N2
Molecular Weight237.05 g/mol
Exact Mass235.98
IUPAC Name5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)cc(Br)c(F)c1F
InChIInChI=1S/C7H7BrF2N2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,12H,11H2,1H3
InChIKeyMDQHTXCGSHNVFE-UHFFFAOYSA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine (CID 70699919) is 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine is CNc1c(N)cc(Br)c(F)c1F.
What is the InChIKey of 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is MDQHTXCGSHNVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,12H,11H2,1H3.
What are the key properties of 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine?
5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 237.05 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-difluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 70699919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).