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

C16H25F2NO3 — CID 84598588

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCC1COC2(CCCCC2)O1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H25F2NO3/c17-15(18)8-4-12(5-9-15)14(20)19-10-13-11-21-16(22-13)6-2-1-3-7-16/h12-13H,1-11H2,(H,19,20)
InChIKeyPATHXUMQYCFDEC-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.00
Rot. Bonds3

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

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 84598588) has the molecular formula C16H25F2NO3 and a molecular weight of 317.38 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID84598588
Molecular FormulaC16H25F2NO3
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCC1COC2(CCCCC2)O1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H25F2NO3/c17-15(18)8-4-12(5-9-15)14(20)19-10-13-11-21-16(22-13)6-2-1-3-7-16/h12-13H,1-11H2,(H,19,20)
InChIKeyPATHXUMQYCFDEC-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.00
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)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide (CID 84598588) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide is O=C(NCC1COC2(CCCCC2)O1)C1CCC(F)(F)CC1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is PATHXUMQYCFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO3/c17-15(18)8-4-12(5-9-15)14(20)19-10-13-11-21-16(22-13)6-2-1-3-7-16/h12-13H,1-11H2,(H,19,20).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 3.00, 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)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 84598588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).