1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C13H15BrF2N4 — CID 104997809

IUPAC1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H15BrF2N4/c1-3-17-11(6-12-18-7-19-20(12)2)13-9(15)4-8(14)5-10(13)16/h4-5,7,11,17H,3,6H2,1-2H3
InChIKeyCTZGLQABMDGAMO-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.75
Rot. Bonds5

About 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997809) has the molecular formula C13H15BrF2N4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997809
Molecular FormulaC13H15BrF2N4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H15BrF2N4/c1-3-17-11(6-12-18-7-19-20(12)2)13-9(15)4-8(14)5-10(13)16/h4-5,7,11,17H,3,6H2,1-2H3
InChIKeyCTZGLQABMDGAMO-UHFFFAOYSA-N
XLogP2.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
1-(2,4-dibromophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946144
1-(3,4-dimethylphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997849
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 114887203
N-ethyl-1-(5-ethylfuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997720
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997834
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946146
1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105013295
1-(2,4-dimethoxyphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997835
[1-(3-bromo-5-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 107948316
1-(4-bromo-2,6-difluorophenyl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 115850027

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997809) is 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CCNC(Cc1ncnn1C)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is CTZGLQABMDGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N4/c1-3-17-11(6-12-18-7-19-20(12)2)13-9(15)4-8(14)5-10(13)16/h4-5,7,11,17H,3,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 345.19 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).