4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline

C14H16F2N2O2 — CID 59234852

IUPAC4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CC3(CC3)C3(C2)OCCO3)c(F)c1
InChIInChI=1S/C14H16F2N2O2/c15-10-5-9(17)6-11(16)12(10)18-7-13(1-2-13)14(8-18)19-3-4-20-14/h5-6H,1-4,7-8,17H2
InChIKeyOJNFXNNTRWACPB-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.89
Rot. Bonds1

About 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline

4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline (PubChem CID 59234852) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline
PubChem CID59234852
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CC3(CC3)C3(C2)OCCO3)c(F)c1
InChIInChI=1S/C14H16F2N2O2/c15-10-5-9(17)6-11(16)12(10)18-7-13(1-2-13)14(8-18)19-3-4-20-14/h5-6H,1-4,7-8,17H2
InChIKeyOJNFXNNTRWACPB-UHFFFAOYSA-N
XLogP1.89
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1,4-Dioxa-7-azaspiro[4.4]non-7-yl)-3-fluorophenylamine
CID 21105431
3,5-Difluoro-4(7,7-ethylenedioxy-5-azaspiro[2,4]heptan-5-yl)nitrobenzen
CID 59234853
N-[[(5S)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59234856
(5R)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59234858
(5R)-5-(azidomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 59234861
3,5-Difluoro-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)aniline
CID 66629523
(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 70908943
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 70908957
N-[[3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 72239527
3-[4-(5,8-Dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72239529
10-(2,6-Difluoro-4-nitrosophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane
CID 90922375
3-[4-(5,8-Dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 91013397

Frequently Asked Questions

What is the IUPAC name of 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline?
The IUPAC name of 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline (CID 59234852) is 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline?
The canonical SMILES for 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline is Nc1cc(F)c(N2CC3(CC3)C3(C2)OCCO3)c(F)c1.
What is the InChIKey of 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline?
The InChIKey is OJNFXNNTRWACPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c15-10-5-9(17)6-11(16)12(10)18-7-13(1-2-13)14(8-18)19-3-4-20-14/h5-6H,1-4,7-8,17H2.
What are the key properties of 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline?
4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline has a molecular weight of 282.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroaniline is sourced from PubChem (CID 59234852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).