N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine

C13H15BrFN3 — CID 103134953

IUPACN-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN3/c1-3-16-13(12-6-7-18(2)17-12)10-8-9(15)4-5-11(10)14/h4-8,13,16H,3H2,1-2H3
InChIKeyNWKNORZIUAARFF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.02
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine

N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 103134953) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID103134953
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN3/c1-3-16-13(12-6-7-18(2)17-12)10-8-9(15)4-5-11(10)14/h4-8,13,16H,3H2,1-2H3
InChIKeyNWKNORZIUAARFF-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(1-methylpyrazol-3-yl)ethanamine
CID 65200283
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851922
N-[(2-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103131244
N-[(5-bromothiophen-3-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135400
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(2-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200482
N-[(1-methylpyrazol-3-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65200285

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (CID 103134953) is N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccn(C)n1)c1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is NWKNORZIUAARFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-3-16-13(12-6-7-18(2)17-12)10-8-9(15)4-5-11(10)14/h4-8,13,16H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 312.19 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103134953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).