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

C13H16BrFN4 — CID 105003239

IUPAC1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN4/c1-2-5-19-13(17-8-18-19)7-12(16)10-4-3-9(15)6-11(10)14/h3-4,6,8,12H,2,5,7,16H2,1H3
InChIKeyCLUWBWKPDVFQRO-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.83
Rot. Bonds5

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

1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105003239) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105003239
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN4/c1-2-5-19-13(17-8-18-19)7-12(16)10-4-3-9(15)6-11(10)14/h3-4,6,8,12H,2,5,7,16H2,1H3
InChIKeyCLUWBWKPDVFQRO-UHFFFAOYSA-N
XLogP2.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002208
1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162566
1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114022144
1-(2,3-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003143
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003090
1-(2-methylsulfanylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003291
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
1-(2-methoxy-5-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002995
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114906400
2-(2-propyl-1,2,4-triazol-3-yl)-1-quinoxalin-5-ylethanamine
CID 105162499
1,1,1-trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105002958

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 105003239) is 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(N)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is CLUWBWKPDVFQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-2-5-19-13(17-8-18-19)7-12(16)10-4-3-9(15)6-11(10)14/h3-4,6,8,12H,2,5,7,16H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 327.20 g/mol, XLogP of 2.83, 5 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-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105003239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).