1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

C12H14BrFN4 — CID 105002208

IUPAC1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCn1ncnc1CC(N)c1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFN4/c1-2-18-12(16-7-17-18)6-11(15)9-4-3-8(14)5-10(9)13/h3-5,7,11H,2,6,15H2,1H3
InChIKeyWGNCBEWJNSTUNQ-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.44
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105002208) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105002208
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCn1ncnc1CC(N)c1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFN4/c1-2-18-12(16-7-17-18)6-11(15)9-4-3-8(14)5-10(9)13/h3-5,7,11H,2,6,15H2,1H3
InChIKeyWGNCBEWJNSTUNQ-UHFFFAOYSA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003239
N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002224
1-(2,5-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001942
1-(3-bromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002274
[1-(2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105219430
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001455
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221
1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002041
1-(3,5-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001811
1,2-bis(2-bromo-4-fluorophenyl)ethanamine
CID 115843294
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (CID 105002208) is 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is CCn1ncnc1CC(N)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is WGNCBEWJNSTUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-2-18-12(16-7-17-18)6-11(15)9-4-3-8(14)5-10(9)13/h3-5,7,11H,2,6,15H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 313.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105002208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).