1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine

C11H11BrF2N4 — CID 106464668

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine
SMILESCn1nnc(Br)c1C(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11BrF2N4/c1-18-10(11(12)16-17-18)9(15)5-6-2-3-7(13)8(14)4-6/h2-4,9H,5,15H2,1H3
InChIKeyWDJQFXIGKPSUDQ-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.10
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine (PubChem CID 106464668) has the molecular formula C11H11BrF2N4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine
PubChem CID106464668
Molecular FormulaC11H11BrF2N4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine
SMILESCn1nnc(Br)c1C(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11BrF2N4/c1-18-10(11(12)16-17-18)9(15)5-6-2-3-7(13)8(14)4-6/h2-4,9H,5,15H2,1H3
InChIKeyWDJQFXIGKPSUDQ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
CID 106462551
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105000432
1-(5-bromo-3-methyltriazol-4-yl)pentan-1-amine
CID 106462704
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
1-(5-bromo-3-methyltriazol-4-yl)decan-1-amine
CID 106465292
(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methanamine
CID 106462222
(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanol
CID 106465474
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 106463071
1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105176047
(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
CID 106464948
1-(3,4-difluorophenyl)-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103030412

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine (CID 106464668) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine is Cn1nnc(Br)c1C(N)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine?
The InChIKey is WDJQFXIGKPSUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4/c1-18-10(11(12)16-17-18)9(15)5-6-2-3-7(13)8(14)4-6/h2-4,9H,5,15H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine has a molecular weight of 317.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 106464668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).