1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C14H16BrF2N3 — CID 106944585

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1CC(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2N3/c1-7-9(8(2)20(3)19-7)6-12(18)13-11(16)5-4-10(15)14(13)17/h4-5,12H,6,18H2,1-3H3
InChIKeyQEBWTOISENMEQA-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.32
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 106944585) has the molecular formula C14H16BrF2N3 and a molecular weight of 344.20 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID106944585
Molecular FormulaC14H16BrF2N3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1CC(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2N3/c1-7-9(8(2)20(3)19-7)6-12(18)13-11(16)5-4-10(15)14(13)17/h4-5,12H,6,18H2,1-3H3
InChIKeyQEBWTOISENMEQA-UHFFFAOYSA-N
XLogP3.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-difluoro-3-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethyl]hydrazine
CID 105330300
1-(2-bromo-5-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105088338
1-(3-fluoro-5-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105170047
1-(3-bromo-2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 106942346
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
1-(2,3,4-trifluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 105146531
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
1-(2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105094800
1-(4-bromophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105089319
1-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
1-(2,4,5-trimethylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105155115

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 106944585) is 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is Cc1nn(C)c(C)c1CC(N)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is QEBWTOISENMEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3/c1-7-9(8(2)20(3)19-7)6-12(18)13-11(16)5-4-10(15)14(13)17/h4-5,12H,6,18H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 344.20 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 106944585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).