4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine

C15H16BrFN2 — CID 116735313

IUPAC4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CN(C)c2cc(Br)c(F)cc2N)cc1
InChIInChI=1S/C15H16BrFN2/c1-10-3-5-11(6-4-10)9-19(2)15-7-12(16)13(17)8-14(15)18/h3-8H,9,18H2,1-2H3
InChIKeyOBIUXKCXYUMFFA-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.12
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 116735313) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID116735313
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CN(C)c2cc(Br)c(F)cc2N)cc1
InChIInChI=1S/C15H16BrFN2/c1-10-3-5-11(6-4-10)9-19(2)15-7-12(16)13(17)8-14(15)18/h3-8H,9,18H2,1-2H3
InChIKeyOBIUXKCXYUMFFA-UHFFFAOYSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 28798518
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N,5-dimethylbenzene-1,2-diamine
CID 103590061
4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 66065655
1-N-[(4-fluoro-3-methylphenyl)methyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 115125081
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735579
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63600105
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 61414834
4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
2-(2-aminoethyl)-5-bromo-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 63783047
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (CID 116735313) is 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is Cc1ccc(CN(C)c2cc(Br)c(F)cc2N)cc1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is OBIUXKCXYUMFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-10-3-5-11(6-4-10)9-19(2)15-7-12(16)13(17)8-14(15)18/h3-8H,9,18H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 323.21 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 116735313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).