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

C12H12BrF2N3 — CID 107538743

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CC(N)c2ccc(F)c(F)c2Br)n1
InChIInChI=1S/C12H12BrF2N3/c1-18-5-4-7(17-18)6-10(16)8-2-3-9(14)12(15)11(8)13/h2-5,10H,6,16H2,1H3
InChIKeyGDUUGAUMHBYJOF-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.70
Rot. Bonds3

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

1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 107538743) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID107538743
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CC(N)c2ccc(F)c(F)c2Br)n1
InChIInChI=1S/C12H12BrF2N3/c1-18-5-4-7(17-18)6-10(16)8-2-3-9(14)12(15)11(8)13/h2-5,10H,6,16H2,1H3
InChIKeyGDUUGAUMHBYJOF-UHFFFAOYSA-N
XLogP2.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 107538377
1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 107538733
1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877940
N-ethyl-2-(1-methylpyrazol-3-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105025325
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromophenyl)ethanamine
CID 107538761
1-(4-fluoro-3-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025301
1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine
CID 107538885
1-(5-chloro-2-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876697
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 114906238
1-(2-bromo-3-fluorophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025271
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine (CID 107538743) is 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CC(N)c2ccc(F)c(F)c2Br)n1.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is GDUUGAUMHBYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-18-5-4-7(17-18)6-10(16)8-2-3-9(14)12(15)11(8)13/h2-5,10H,6,16H2,1H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 316.15 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 107538743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).