2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

C14H22BrF2N3 — CID 105161027

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22BrF2N3/c1-9-13(15)12(20(3)19-9)8-11(18-2)10-4-6-14(16,17)7-5-10/h10-11,18H,4-8H2,1-3H3
InChIKeyICRBXMNHIKVEME-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.45
Rot. Bonds4

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (PubChem CID 105161027) has the molecular formula C14H22BrF2N3 and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
PubChem CID105161027
Molecular FormulaC14H22BrF2N3
Molecular Weight350.25 g/mol
Exact Mass349.10
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22BrF2N3/c1-9-13(15)12(20(3)19-9)8-11(18-2)10-4-6-14(16,17)7-5-10/h10-11,18H,4-8H2,1-3H3
InChIKeyICRBXMNHIKVEME-UHFFFAOYSA-N
XLogP3.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105159754
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105160976
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
CID 107189630
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-[1-(2-methylpropyl)cyclopentyl]ethanamine
CID 105000202
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopropyl-N-ethylbutan-2-amine
CID 105000305
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093448
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanol
CID 80603146
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylpropan-2-ol
CID 115814579
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105317779
2-(5-bromo-2-pyridinyl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105181039
1-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448231

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (CID 105161027) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is CNC(Cc1c(Br)c(C)nn1C)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The InChIKey is ICRBXMNHIKVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrF2N3/c1-9-13(15)12(20(3)19-9)8-11(18-2)10-4-6-14(16,17)7-5-10/h10-11,18H,4-8H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine has a molecular weight of 350.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is sourced from PubChem (CID 105161027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).