9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride

C20H22ClF3N2O2 — CID 118960478

IUPAC9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.Fc1cccc(Oc2cc(F)c(F)cc2N2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C20H21F3N2O2.ClH/c21-14-2-1-3-15(10-14)27-19-12-17(23)16(22)11-18(19)25-7-4-20(5-8-25)13-24-6-9-26-20;/h1-3,10-12,24H,4-9,13H2;1H
InChIKeyRQHGYEMVYVSUNK-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.28
Rot. Bonds3

About 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride

9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 118960478) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride.

Molecular Properties

Compound Name9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
PubChem CID118960478
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.Fc1cccc(Oc2cc(F)c(F)cc2N2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C20H21F3N2O2.ClH/c21-14-2-1-3-15(10-14)27-19-12-17(23)16(22)11-18(19)25-7-4-20(5-8-25)13-24-6-9-26-20;/h1-3,10-12,24H,4-9,13H2;1H
InChIKeyRQHGYEMVYVSUNK-UHFFFAOYSA-N
XLogP4.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride with MolForge

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Related Compounds

9-[2-fluoro-3-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960372
9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960402
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960498
2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile
CID 118960496
9-[4-(3,5-difluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960358
9-(4-methyl-6-phenoxypyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960378
benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate
CID 118960446
2-[6-amino-5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)pyridazin-3-yl]phenol
CID 139546200
2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 130402978
1-oxa-4,9-diazaspiro[5.5]undecan-9-yl(phenyl)methanone;hydrochloride
CID 155832204
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
4-[2-(3-fluorophenoxy)phenyl]piperidine
CID 45375937

Frequently Asked Questions

What is the IUPAC name of 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
The IUPAC name of 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride (CID 118960478) is 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride is Cl.Fc1cccc(Oc2cc(F)c(F)cc2N2CCC3(CC2)CNCCO3)c1.
What is the InChIKey of 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
The InChIKey is RQHGYEMVYVSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2.ClH/c21-14-2-1-3-15(10-14)27-19-12-17(23)16(22)11-18(19)25-7-4-20(5-8-25)13-24-6-9-26-20;/h1-3,10-12,24H,4-9,13H2;1H.
What are the key properties of 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 414.86 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride is sourced from PubChem (CID 118960478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).