2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine

C14H14BrFN2 — CID 116735295

IUPAC2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccccc1)c1cc(Br)c(F)cc1N
InChIInChI=1S/C14H14BrFN2/c1-18(9-10-5-3-2-4-6-10)14-7-11(15)12(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyGXXZKPAXBBYHFQ-UHFFFAOYSA-N
MW309.18 g/mol
LogP3.81
Rot. Bonds3

About 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine

2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 116735295) has the molecular formula C14H14BrFN2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID116735295
Molecular FormulaC14H14BrFN2
Molecular Weight309.18 g/mol
Exact Mass308.03
IUPAC Name2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccccc1)c1cc(Br)c(F)cc1N
InChIInChI=1S/C14H14BrFN2/c1-18(9-10-5-3-2-4-6-10)14-7-11(15)12(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyGXXZKPAXBBYHFQ-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 116735295) is 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine is CN(Cc1ccccc1)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is GXXZKPAXBBYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2/c1-18(9-10-5-3-2-4-6-10)14-7-11(15)12(16)8-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine?
2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 309.18 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 116735295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).