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

C13H14BrF2N3 — CID 107538733

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
SMILESCc1cc(CC(N)c2ccc(F)c(F)c2Br)n(C)n1
InChIInChI=1S/C13H14BrF2N3/c1-7-5-8(19(2)18-7)6-11(17)9-3-4-10(15)13(16)12(9)14/h3-5,11H,6,17H2,1-2H3
InChIKeyHBZNNNTXRNDYKV-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.01
Rot. Bonds3

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

1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine (PubChem CID 107538733) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
PubChem CID107538733
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
SMILESCc1cc(CC(N)c2ccc(F)c(F)c2Br)n(C)n1
InChIInChI=1S/C13H14BrF2N3/c1-7-5-8(19(2)18-7)6-11(17)9-3-4-10(15)13(16)12(9)14/h3-5,11H,6,17H2,1-2H3
InChIKeyHBZNNNTXRNDYKV-UHFFFAOYSA-N
XLogP3.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.01
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

2-(2,5-dimethylpyrazol-3-yl)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 104996061
2-(2,5-dimethylpyrazol-3-yl)-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 81304825
1-(2,6-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 79522417
1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 107538743
1-(4-bromo-2,6-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 115811446
1-(5-bromofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 104996300
1-(2-bromo-3,4-difluorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 107538663
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromophenyl)ethanamine
CID 107538761
2-(2,5-dimethylpyrazol-3-yl)-1-(1-methylimidazol-4-yl)ethanamine
CID 107975911
1-(2,3-difluorophenyl)-3-(2,5-dimethylpyrazol-3-yl)-N-methylpropan-2-amine
CID 104996017
1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine
CID 107538885
1-(5-chloro-2-fluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 114886219

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine (CID 107538733) is 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine is Cc1cc(CC(N)c2ccc(F)c(F)c2Br)n(C)n1.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine?
The InChIKey is HBZNNNTXRNDYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-7-5-8(19(2)18-7)6-11(17)9-3-4-10(15)13(16)12(9)14/h3-5,11H,6,17H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine has a molecular weight of 330.18 g/mol, XLogP of 3.01, 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-(2,5-dimethylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 107538733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).