1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine

C13H13BrFN3 — CID 106936593

IUPAC1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
SMILESC=Cn1cc(CNCc2cc(F)ccc2Br)cn1
InChIInChI=1S/C13H13BrFN3/c1-2-18-9-10(7-17-18)6-16-8-11-5-12(15)3-4-13(11)14/h2-5,7,9,16H,1,6,8H2
InChIKeyVYMGWICRVMMAHM-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.17
Rot. Bonds5

About 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine

1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine (PubChem CID 106936593) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
PubChem CID106936593
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
SMILESC=Cn1cc(CNCc2cc(F)ccc2Br)cn1
InChIInChI=1S/C13H13BrFN3/c1-2-18-9-10(7-17-18)6-16-8-11-5-12(15)3-4-13(11)14/h2-5,7,9,16H,1,6,8H2
InChIKeyVYMGWICRVMMAHM-UHFFFAOYSA-N
XLogP3.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
CID 106936664
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-bromo-3-pyridinyl)methanamine
CID 113454135
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66398559
1-(3-bromo-5-fluorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanamine
CID 79710689
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
N-[(1-ethenylpyrazol-4-yl)methyl]-2,2,2-trifluoroethanamine
CID 106935124
4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol
CID 54893715
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106937158
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 60962267

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine (CID 106936593) is 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine is C=Cn1cc(CNCc2cc(F)ccc2Br)cn1.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
The InChIKey is VYMGWICRVMMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-2-18-9-10(7-17-18)6-16-8-11-5-12(15)3-4-13(11)14/h2-5,7,9,16H,1,6,8H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine has a molecular weight of 310.17 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 106936593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).