1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine

C11H12BrFN4 — CID 107063908

IUPAC1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2ccc(F)cc2Br)nn1
InChIInChI=1S/C11H12BrFN4/c1-17-6-8(15-16-17)5-11(14)9-3-2-7(13)4-10(9)12/h2-4,6,11H,5,14H2,1H3
InChIKeyAMLKJOJZLSVOLS-UHFFFAOYSA-N
MW299.15 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine

1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 107063908) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID107063908
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2ccc(F)cc2Br)nn1
InChIInChI=1S/C11H12BrFN4/c1-17-6-8(15-16-17)5-11(14)9-3-2-7(13)4-10(9)12/h2-4,6,11H,5,14H2,1H3
InChIKeyAMLKJOJZLSVOLS-UHFFFAOYSA-N
XLogP1.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107049092
1-(2-fluoro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064355
1-(2-bromofuran-3-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064617
1-(2-bromo-4-fluorophenyl)-2-(5-methyl-2-pyridinyl)ethanamine
CID 66446521
1-(4-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 114028372
1,2-bis(2-bromo-4-fluorophenyl)ethanamine
CID 115843294
1-(3-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063974
1-(2,4-dimethoxyphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063932
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107049288
1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064475
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine (CID 107063908) is 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine is Cn1cc(CC(N)c2ccc(F)cc2Br)nn1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is AMLKJOJZLSVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-17-6-8(15-16-17)5-11(14)9-3-2-7(13)4-10(9)12/h2-4,6,11H,5,14H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine?
1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 299.15 g/mol, XLogP of 1.96, 3 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-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 107063908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).