4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine

C14H14BrFN2 — CID 65343476

IUPAC4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccc(F)cc1)c1cc(Br)ccc1N
InChIInChI=1S/C14H14BrFN2/c1-18(9-10-2-5-12(16)6-3-10)14-8-11(15)4-7-13(14)17/h2-8H,9,17H2,1H3
InChIKeyHTCUMEOUCFGHLX-UHFFFAOYSA-N
MW309.18 g/mol
LogP3.81
Rot. Bonds3

About 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine

4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine (PubChem CID 65343476) has the molecular formula C14H14BrFN2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
PubChem CID65343476
Molecular FormulaC14H14BrFN2
Molecular Weight309.18 g/mol
Exact Mass308.03
IUPAC Name4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccc(F)cc1)c1cc(Br)ccc1N
InChIInChI=1S/C14H14BrFN2/c1-18(9-10-2-5-12(16)6-3-10)14-8-11(15)4-7-13(14)17/h2-8H,9,17H2,1H3
InChIKeyHTCUMEOUCFGHLX-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 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine (CID 65343476) is 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine is CN(Cc1ccc(F)cc1)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine?
The InChIKey is HTCUMEOUCFGHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2/c1-18(9-10-2-5-12(16)6-3-10)14-8-11(15)4-7-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-[(4-fluorophenyl)methyl]-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 4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 65343476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).