1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

C9H12ClF4N3O — CID 103475127

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCn1ncc(Cl)c1C(N)COCC(F)(F)C(F)F
InChIInChI=1S/C9H12ClF4N3O/c1-17-7(5(10)2-16-17)6(15)3-18-4-9(13,14)8(11)12/h2,6,8H,3-4,15H2,1H3
InChIKeyPDWWXLXKWHBGDH-UHFFFAOYSA-N
MW289.66 g/mol
LogP1.99
Rot. Bonds6

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (PubChem CID 103475127) has the molecular formula C9H12ClF4N3O and a molecular weight of 289.66 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
PubChem CID103475127
Molecular FormulaC9H12ClF4N3O
Molecular Weight289.66 g/mol
Exact Mass289.06
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCn1ncc(Cl)c1C(N)COCC(F)(F)C(F)F
InChIInChI=1S/C9H12ClF4N3O/c1-17-7(5(10)2-16-17)6(15)3-18-4-9(13,14)8(11)12/h2,6,8H,3-4,15H2,1H3
InChIKeyPDWWXLXKWHBGDH-UHFFFAOYSA-N
XLogP1.99
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.66
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (CID 103475127) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is Cn1ncc(Cl)c1C(N)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The InChIKey is PDWWXLXKWHBGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF4N3O/c1-17-7(5(10)2-16-17)6(15)3-18-4-9(13,14)8(11)12/h2,6,8H,3-4,15H2,1H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine has a molecular weight of 289.66 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is sourced from PubChem (CID 103475127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).