1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine

C11H11BrF2N4 — CID 106270777

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2c(F)ccc(Br)c2F)nn1
InChIInChI=1S/C11H11BrF2N4/c1-6(15)10-5-18(17-16-10)4-7-9(13)3-2-8(12)11(7)14/h2-3,5-6H,4,15H2,1H3
InChIKeyLSPQXJIEYYXSFO-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.39
Rot. Bonds3

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

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 106270777) has the molecular formula C11H11BrF2N4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID106270777
Molecular FormulaC11H11BrF2N4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2c(F)ccc(Br)c2F)nn1
InChIInChI=1S/C11H11BrF2N4/c1-6(15)10-5-18(17-16-10)4-7-9(13)3-2-8(12)11(7)14/h2-3,5-6H,4,15H2,1H3
InChIKeyLSPQXJIEYYXSFO-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 106272036
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
1-[1-(2-aminoethyl)triazol-4-yl]ethanamine
CID 114419716
1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol
CID 81444296
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
CID 114420021

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine (CID 106270777) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2c(F)ccc(Br)c2F)nn1.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is LSPQXJIEYYXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4/c1-6(15)10-5-18(17-16-10)4-7-9(13)3-2-8(12)11(7)14/h2-3,5-6H,4,15H2,1H3.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 317.14 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 106270777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).