3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride

C15H18Cl2FN3O2 — CID 70819423

IUPAC3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride
SMILESCl.NC1CCOCC1COc1ccc(-n2cc(Cl)cn2)cc1F
InChIInChI=1S/C15H17ClFN3O2.ClH/c16-11-6-19-20(7-11)12-1-2-15(13(17)5-12)22-9-10-8-21-4-3-14(10)18;/h1-2,5-7,10,14H,3-4,8-9,18H2;1H
InChIKeyCSZIDKSSDULWIS-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.83
Rot. Bonds4

About 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride

3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride (PubChem CID 70819423) has the molecular formula C15H18Cl2FN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride.

Molecular Properties

Compound Name3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride
PubChem CID70819423
Molecular FormulaC15H18Cl2FN3O2
Molecular Weight362.23 g/mol
Exact Mass361.08
IUPAC Name3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride
SMILESCl.NC1CCOCC1COc1ccc(-n2cc(Cl)cn2)cc1F
InChIInChI=1S/C15H17ClFN3O2.ClH/c16-11-6-19-20(7-11)12-1-2-15(13(17)5-12)22-9-10-8-21-4-3-14(10)18;/h1-2,5-7,10,14H,3-4,8-9,18H2;1H
InChIKeyCSZIDKSSDULWIS-UHFFFAOYSA-N
XLogP2.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride?
The IUPAC name of 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride (CID 70819423) is 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride.
What is the SMILES notation for 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride?
The canonical SMILES for 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride is Cl.NC1CCOCC1COc1ccc(-n2cc(Cl)cn2)cc1F.
What is the InChIKey of 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride?
The InChIKey is CSZIDKSSDULWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2.ClH/c16-11-6-19-20(7-11)12-1-2-15(13(17)5-12)22-9-10-8-21-4-3-14(10)18;/h1-2,5-7,10,14H,3-4,8-9,18H2;1H.
What are the key properties of 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride?
3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride has a molecular weight of 362.23 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride is sourced from PubChem (CID 70819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).