N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide

C16H19F2NO3 — CID 18583794

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide
SMILESO=C(NCC1COC2(CCCCC2)O1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO3/c17-13-5-4-11(8-14(13)18)15(20)19-9-12-10-21-16(22-12)6-2-1-3-7-16/h4-5,8,12H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyAGPMDXDAXLWHNT-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.77
Rot. Bonds3

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide (PubChem CID 18583794) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide
PubChem CID18583794
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide
SMILESO=C(NCC1COC2(CCCCC2)O1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO3/c17-13-5-4-11(8-14(13)18)15(20)19-9-12-10-21-16(22-12)6-2-1-3-7-16/h4-5,8,12H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyAGPMDXDAXLWHNT-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide (CID 18583794) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide is O=C(NCC1COC2(CCCCC2)O1)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide?
The InChIKey is AGPMDXDAXLWHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-13-5-4-11(8-14(13)18)15(20)19-9-12-10-21-16(22-12)6-2-1-3-7-16/h4-5,8,12H,1-3,6-7,9-10H2,(H,19,20).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide has a molecular weight of 311.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3,4-difluorobenzamide is sourced from PubChem (CID 18583794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).