N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

C13H13BrF3N3 — CID 66442319

IUPACN-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2cccc(Br)c2)c1C(F)(F)F
InChIInChI=1S/C13H13BrF3N3/c1-2-18-7-9-8-19-20(12(9)13(15,16)17)11-5-3-4-10(14)6-11/h3-6,8,18H,2,7H2,1H3
InChIKeyQXFDSTFZAULQSZ-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.76
Rot. Bonds4

About N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 66442319) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID66442319
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC NameN-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2cccc(Br)c2)c1C(F)(F)F
InChIInChI=1S/C13H13BrF3N3/c1-2-18-7-9-8-19-20(12(9)13(15,16)17)11-5-3-4-10(14)6-11/h3-6,8,18H,2,7H2,1H3
InChIKeyQXFDSTFZAULQSZ-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (CID 66442319) is N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(-c2cccc(Br)c2)c1C(F)(F)F.
What is the InChIKey of N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is QXFDSTFZAULQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-2-18-7-9-8-19-20(12(9)13(15,16)17)11-5-3-4-10(14)6-11/h3-6,8,18H,2,7H2,1H3.
What are the key properties of N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 348.17 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66442319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).