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

C13H20ClF2N3 — CID 105180400

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine
SMILESCc1nn(C)c(Cl)c1CC(N)C1CCC(F)(F)CC1
InChIInChI=1S/C13H20ClF2N3/c1-8-10(12(14)19(2)18-8)7-11(17)9-3-5-13(15,16)6-4-9/h9,11H,3-7,17H2,1-2H3
InChIKeyYSRLEAJIMARRHW-UHFFFAOYSA-N
MW291.77 g/mol
LogP3.08
Rot. Bonds3

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

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine (PubChem CID 105180400) has the molecular formula C13H20ClF2N3 and a molecular weight of 291.77 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine
PubChem CID105180400
Molecular FormulaC13H20ClF2N3
Molecular Weight291.77 g/mol
Exact Mass291.13
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine
SMILESCc1nn(C)c(Cl)c1CC(N)C1CCC(F)(F)CC1
InChIInChI=1S/C13H20ClF2N3/c1-8-10(12(14)19(2)18-8)7-11(17)9-3-5-13(15,16)6-4-9/h9,11H,3-7,17H2,1-2H3
InChIKeyYSRLEAJIMARRHW-UHFFFAOYSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine (CID 105180400) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine is Cc1nn(C)c(Cl)c1CC(N)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine?
The InChIKey is YSRLEAJIMARRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF2N3/c1-8-10(12(14)19(2)18-8)7-11(17)9-3-5-13(15,16)6-4-9/h9,11H,3-7,17H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine has a molecular weight of 291.77 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,4-difluorocyclohexyl)ethanamine is sourced from PubChem (CID 105180400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).