1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine

C13H12BrFN2 — CID 14952995

IUPAC1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H12BrFN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,17H,8,16H2
InChIKeyHMDQVYAJJIFNII-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.78
Rot. Bonds3

About 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine

1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine (PubChem CID 14952995) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine
PubChem CID14952995
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H12BrFN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,17H,8,16H2
InChIKeyHMDQVYAJJIFNII-UHFFFAOYSA-N
XLogP3.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine (CID 14952995) is 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NCc1ccc(Br)cc1.
What is the InChIKey of 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is HMDQVYAJJIFNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,17H,8,16H2.
What are the key properties of 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine?
1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine has a molecular weight of 295.16 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromophenyl)methyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 14952995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).