N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine

C14H15BrF3N3 — CID 103130800

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-3-19-13(12-6-7-21(2)20-12)10-5-4-9(15)8-11(10)14(16,17)18/h4-8,13,19H,3H2,1-2H3
InChIKeyJUPXNUQLYLPFHB-UHFFFAOYSA-N
MW362.19 g/mol
LogP3.90
Rot. Bonds4

About N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine

N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 103130800) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID103130800
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-3-19-13(12-6-7-21(2)20-12)10-5-4-9(15)8-11(10)14(16,17)18/h4-8,13,19H,3H2,1-2H3
InChIKeyJUPXNUQLYLPFHB-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylpyrazol-3-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65200285
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102832268
N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107332730
N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134499
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-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200482
N-[(2-ethylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135731
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine (CID 103130800) is N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccn(C)n1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is JUPXNUQLYLPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c1-3-19-13(12-6-7-21(2)20-12)10-5-4-9(15)8-11(10)14(16,17)18/h4-8,13,19H,3H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine?
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 362.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103130800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).