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

C13H13BrFN3 — CID 106936664

IUPAC1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
SMILESC=Cn1cc(CNCc2cc(Br)ccc2F)cn1
InChIInChI=1S/C13H13BrFN3/c1-2-18-9-10(7-17-18)6-16-8-11-5-12(14)3-4-13(11)15/h2-5,7,9,16H,1,6,8H2
InChIKeyOJHNCFJYOJZSNB-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.17
Rot. Bonds5

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

1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine (PubChem CID 106936664) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
PubChem CID106936664
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
SMILESC=Cn1cc(CNCc2cc(Br)ccc2F)cn1
InChIInChI=1S/C13H13BrFN3/c1-2-18-9-10(7-17-18)6-16-8-11-5-12(14)3-4-13(11)15/h2-5,7,9,16H,1,6,8H2
InChIKeyOJHNCFJYOJZSNB-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

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Related Compounds

1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
CID 106936593
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66397706
2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106935437
N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 106936642
1-(5-bromo-2-fluorophenyl)-N-[(6-bromoimidazo[1,2-a]pyrazin-3-yl)methyl]methanamine
CID 79166858
N-[(1-ethenylpyrazol-4-yl)methyl]-2,2,2-trifluoroethanamine
CID 106935124
N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106937158
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-bromo-3-methylphenyl)methanamine
CID 66472819
1-(2,5-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126967554
N-[(1-ethenylpyrazol-4-yl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 106936577
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine (CID 106936664) is 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine is C=Cn1cc(CNCc2cc(Br)ccc2F)cn1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
The InChIKey is OJHNCFJYOJZSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-2-18-9-10(7-17-18)6-16-8-11-5-12(14)3-4-13(11)15/h2-5,7,9,16H,1,6,8H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine?
1-(5-bromo-2-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-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 106936664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).