4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline

C13H16F2N2O2 — CID 66629523

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c14-10-7-9(16)8-11(15)12(10)17-3-1-13(2-4-17)18-5-6-19-13/h7-8H,1-6,16H2
InChIKeyINBXJWJHRWZBRQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.89
Rot. Bonds1

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline (PubChem CID 66629523) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline
PubChem CID66629523
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c14-10-7-9(16)8-11(15)12(10)17-3-1-13(2-4-17)18-5-6-19-13/h7-8H,1-6,16H2
InChIKeyINBXJWJHRWZBRQ-UHFFFAOYSA-N
XLogP1.89
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
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

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CID 969929
CID 969929
CID 2242080
CID 2242080
CID 71907890
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CID 58031978
CID 58031978
CID 35425223
CID 35425223
CID 820828
CID 820828
CID 6470029
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CID 11470039
CID 11470039

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline (CID 66629523) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline is Nc1cc(F)c(N2CCC3(CC2)OCCO3)c(F)c1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline?
The InChIKey is INBXJWJHRWZBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-10-7-9(16)8-11(15)12(10)17-3-1-13(2-4-17)18-5-6-19-13/h7-8H,1-6,16H2.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline has a molecular weight of 270.28 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-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3,5-difluoroaniline is sourced from PubChem (CID 66629523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).