3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine

C13H12BrFN2 — CID 61299854

IUPAC3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H12BrFN2/c14-10-4-5-13(15)9(6-10)8-17-12-3-1-2-11(16)7-12/h1-7,17H,8,16H2
InChIKeyQNYJEAHKSRQZCV-UHFFFAOYSA-N
MW295.15 g/mol
LogP3.78
Rot. Bonds3

About 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine

3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine (PubChem CID 61299854) has the molecular formula C13H12BrFN2 and a molecular weight of 295.15 g/mol. Its IUPAC name is 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
PubChem CID61299854
Molecular FormulaC13H12BrFN2
Molecular Weight295.15 g/mol
Exact Mass294.02
IUPAC Name3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H12BrFN2/c14-10-4-5-13(15)9(6-10)8-17-12-3-1-2-11(16)7-12/h1-7,17H,8,16H2
InChIKeyQNYJEAHKSRQZCV-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 ≤ 500295.15
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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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
N-[(5-bromo-2-fluorophenyl)methyl]-3-pyrrol-1-ylaniline
CID 43732956
N-[(5-bromo-2-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672063
2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
CID 115499190
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-6-fluoroaniline
CID 107598279
5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]pyridin-3-amine
CID 103702616
[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]methanol
CID 112706584
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine (CID 61299854) is 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine is Nc1cccc(NCc2cc(Br)ccc2F)c1.
What is the InChIKey of 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine?
The InChIKey is QNYJEAHKSRQZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c14-10-4-5-13(15)9(6-10)8-17-12-3-1-2-11(16)7-12/h1-7,17H,8,16H2.
What are the key properties of 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine?
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine has a molecular weight of 295.15 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 3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 61299854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).