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

C13H15BrFN3 — CID 106645665

IUPACN-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFN3/c1-3-16-13(11-7-8-18(2)17-11)9-5-4-6-10(14)12(9)15/h4-8,13,16H,3H2,1-2H3
InChIKeyBHQQSXDLOSBNIB-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.02
Rot. Bonds4

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

N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 106645665) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID106645665
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFN3/c1-3-16-13(11-7-8-18(2)17-11)9-5-4-6-10(14)12(9)15/h4-8,13,16H,3H2,1-2H3
InChIKeyBHQQSXDLOSBNIB-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-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[(2-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200482
N-[(1-methylpyrazol-3-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65200285
N-[(2-ethylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135731
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
N-[(3-bromo-2-fluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 106645388
N-[(1-methylpyrazol-3-yl)-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 103135601
N-[(2-ethoxyphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200592
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (CID 106645665) is N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccn(C)n1)c1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is BHQQSXDLOSBNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-3-16-13(11-7-8-18(2)17-11)9-5-4-6-10(14)12(9)15/h4-8,13,16H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
N-[(3-bromo-2-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-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 106645665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).