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

C13H14BrClFN3 — CID 104996816

IUPAC1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cc(F)ccc2Br)c1Cl
InChIInChI=1S/C13H14BrClFN3/c1-7-13(15)12(19(2)18-7)6-11(17)9-5-8(16)3-4-10(9)14/h3-5,11H,6,17H2,1-2H3
InChIKeyLLZMAZUHOFFJIF-UHFFFAOYSA-N
MW346.63 g/mol
LogP3.53
Rot. Bonds3

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

1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine (PubChem CID 104996816) has the molecular formula C13H14BrClFN3 and a molecular weight of 346.63 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
PubChem CID104996816
Molecular FormulaC13H14BrClFN3
Molecular Weight346.63 g/mol
Exact Mass345.00
IUPAC Name1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cc(F)ccc2Br)c1Cl
InChIInChI=1S/C13H14BrClFN3/c1-7-13(15)12(19(2)18-7)6-11(17)9-5-8(16)3-4-10(9)14/h3-5,11H,6,17H2,1-2H3
InChIKeyLLZMAZUHOFFJIF-UHFFFAOYSA-N
XLogP3.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996860
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 104996861
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 81305018
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105158758
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105000382
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114877832
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-ethylfuran-3-yl)ethanamine
CID 114104418
1-(2-bromo-5-fluorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104999266
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 104996741
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(4-fluorophenyl)propan-1-amine
CID 79442250
1-(2-bromo-5-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034877
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 104996691

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine (CID 104996816) is 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine is Cc1nn(C)c(CC(N)c2cc(F)ccc2Br)c1Cl.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
The InChIKey is LLZMAZUHOFFJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3/c1-7-13(15)12(19(2)18-7)6-11(17)9-5-8(16)3-4-10(9)14/h3-5,11H,6,17H2,1-2H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine has a molecular weight of 346.63 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 104996816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).