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

C11H16ClF4N3O — CID 103474709

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCCCn1ncc(Cl)c1C(N)COCC(F)(F)C(F)F
InChIInChI=1S/C11H16ClF4N3O/c1-2-3-19-9(7(12)4-18-19)8(17)5-20-6-11(15,16)10(13)14/h4,8,10H,2-3,5-6,17H2,1H3
InChIKeyAVPGPTSMRNEEPV-UHFFFAOYSA-N
MW317.71 g/mol
LogP2.86
Rot. Bonds8

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

1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (PubChem CID 103474709) has the molecular formula C11H16ClF4N3O and a molecular weight of 317.71 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
PubChem CID103474709
Molecular FormulaC11H16ClF4N3O
Molecular Weight317.71 g/mol
Exact Mass317.09
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCCCn1ncc(Cl)c1C(N)COCC(F)(F)C(F)F
InChIInChI=1S/C11H16ClF4N3O/c1-2-3-19-9(7(12)4-18-19)8(17)5-20-6-11(15,16)10(13)14/h4,8,10H,2-3,5-6,17H2,1H3
InChIKeyAVPGPTSMRNEEPV-UHFFFAOYSA-N
XLogP2.86
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 52.86
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-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (CID 103474709) is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is CCCn1ncc(Cl)c1C(N)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The InChIKey is AVPGPTSMRNEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF4N3O/c1-2-3-19-9(7(12)4-18-19)8(17)5-20-6-11(15,16)10(13)14/h4,8,10H,2-3,5-6,17H2,1H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine has a molecular weight of 317.71 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is sourced from PubChem (CID 103474709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).