7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one

C16H17F3O3 — CID 67129633

IUPAC7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1Cc1ccc(C(F)(F)F)cc1)OCCO2
InChIInChI=1S/C16H17F3O3/c17-16(18,19)13-3-1-11(2-4-13)9-12-10-15(6-5-14(12)20)21-7-8-22-15/h1-4,12H,5-10H2
InChIKeyRKCCVAWAOJVPPP-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.36
Rot. Bonds2

About 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one

7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 67129633) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID67129633
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1Cc1ccc(C(F)(F)F)cc1)OCCO2
InChIInChI=1S/C16H17F3O3/c17-16(18,19)13-3-1-11(2-4-13)9-12-10-15(6-5-14(12)20)21-7-8-22-15/h1-4,12H,5-10H2
InChIKeyRKCCVAWAOJVPPP-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one (CID 67129633) is 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1Cc1ccc(C(F)(F)F)cc1)OCCO2.
What is the InChIKey of 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is RKCCVAWAOJVPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3/c17-16(18,19)13-3-1-11(2-4-13)9-12-10-15(6-5-14(12)20)21-7-8-22-15/h1-4,12H,5-10H2.
What are the key properties of 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one?
7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 314.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 67129633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).