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

C11H11BrF2N4 — CID 106263716

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine
SMILESFc1ccc(Br)c(F)c1CNCCn1ccnn1
InChIInChI=1S/C11H11BrF2N4/c12-9-1-2-10(13)8(11(9)14)7-15-3-5-18-6-4-16-17-18/h1-2,4,6,15H,3,5,7H2
InChIKeyILBVQVSOKRMZEX-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.11
Rot. Bonds5

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

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine (PubChem CID 106263716) has the molecular formula C11H11BrF2N4 and a molecular weight of 317.14 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine
PubChem CID106263716
Molecular FormulaC11H11BrF2N4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine
SMILESFc1ccc(Br)c(F)c1CNCCn1ccnn1
InChIInChI=1S/C11H11BrF2N4/c12-9-1-2-10(13)8(11(9)14)7-15-3-5-18-6-4-16-17-18/h1-2,4,6,15H,3,5,7H2
InChIKeyILBVQVSOKRMZEX-UHFFFAOYSA-N
XLogP2.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 106263450
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 106263665
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
CID 107904778
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(2-methyltetrazol-5-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 107042671
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine (CID 106263716) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine is Fc1ccc(Br)c(F)c1CNCCn1ccnn1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine?
The InChIKey is ILBVQVSOKRMZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4/c12-9-1-2-10(13)8(11(9)14)7-15-3-5-18-6-4-16-17-18/h1-2,4,6,15H,3,5,7H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine has a molecular weight of 317.14 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine is sourced from PubChem (CID 106263716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).