N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine

C13H13BrF3N3 — CID 105054034

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)cc(F)cc1F)c1c(Br)cnn1C
InChIInChI=1S/C13H13BrF3N3/c1-3-18-12(13-8(14)6-19-20(13)2)11-9(16)4-7(15)5-10(11)17/h4-6,12,18H,3H2,1-2H3
InChIKeyNPQCFYFWATVRLX-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.30
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine

N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine (PubChem CID 105054034) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
PubChem CID105054034
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)cc(F)cc1F)c1c(Br)cnn1C
InChIInChI=1S/C13H13BrF3N3/c1-3-18-12(13-8(14)6-19-20(13)2)11-9(16)4-7(15)5-10(11)17/h4-6,12,18H,3H2,1-2H3
InChIKeyNPQCFYFWATVRLX-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 105046994
1-(4-bromo-2,6-difluorophenyl)-1-(4-bromo-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105054286
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 105041368
N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020
N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054003
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 105189704
N-[(4-bromo-1-methylpyrazol-5-yl)-thiophen-3-ylmethyl]ethanamine
CID 114647272
N-[(3-bromo-5-fluorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114656391
N-[(4-bromo-1-methylpyrazol-5-yl)-(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114651558
N-[(2,5-dibromophenyl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 65101679
[(4-bromo-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]hydrazine
CID 105208166
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 114646181

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine (CID 105054034) is N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine is CCNC(c1c(F)cc(F)cc1F)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine?
The InChIKey is NPQCFYFWATVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-3-18-12(13-8(14)6-19-20(13)2)11-9(16)4-7(15)5-10(11)17/h4-6,12,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine has a molecular weight of 348.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105054034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).