3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane

C14H17F2NO2 — CID 21189674

IUPAC3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1ccc(CC2COC3(CCNCC3)O2)cc1F
InChIInChI=1S/C14H17F2NO2/c15-12-2-1-10(8-13(12)16)7-11-9-18-14(19-11)3-5-17-6-4-14/h1-2,8,11,17H,3-7,9H2
InChIKeyISTIFGIDJYTIHR-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.00
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane

3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 21189674) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID21189674
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1ccc(CC2COC3(CCNCC3)O2)cc1F
InChIInChI=1S/C14H17F2NO2/c15-12-2-1-10(8-13(12)16)7-11-9-18-14(19-11)3-5-17-6-4-14/h1-2,8,11,17H,3-7,9H2
InChIKeyISTIFGIDJYTIHR-UHFFFAOYSA-N
XLogP2.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 21189674) is 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane is Fc1ccc(CC2COC3(CCNCC3)O2)cc1F.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is ISTIFGIDJYTIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-12-2-1-10(8-13(12)16)7-11-9-18-14(19-11)3-5-17-6-4-14/h1-2,8,11,17H,3-7,9H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 269.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 21189674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).