4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane

C11H16ClF3O — CID 64757156

IUPAC4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane
SMILESFC(F)(F)C1CCC2(CC1)CC(Cl)CCO2
InChIInChI=1S/C11H16ClF3O/c12-9-3-6-16-10(7-9)4-1-8(2-5-10)11(13,14)15/h8-9H,1-7H2
InChIKeyBVPWHKJCDZUHFM-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.90
Rot. Bonds

About 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane

4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane (PubChem CID 64757156) has the molecular formula C11H16ClF3O and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane
PubChem CID64757156
Molecular FormulaC11H16ClF3O
Molecular Weight256.69 g/mol
Exact Mass256.08
IUPAC Name4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane
SMILESFC(F)(F)C1CCC2(CC1)CC(Cl)CCO2
InChIInChI=1S/C11H16ClF3O/c12-9-3-6-16-10(7-9)4-1-8(2-5-10)11(13,14)15/h8-9H,1-7H2
InChIKeyBVPWHKJCDZUHFM-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane?
The IUPAC name of 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane (CID 64757156) is 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane.
What is the SMILES notation for 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane?
The canonical SMILES for 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane is FC(F)(F)C1CCC2(CC1)CC(Cl)CCO2.
What is the InChIKey of 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane?
The InChIKey is BVPWHKJCDZUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3O/c12-9-3-6-16-10(7-9)4-1-8(2-5-10)11(13,14)15/h8-9H,1-7H2.
What are the key properties of 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane?
4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane has a molecular weight of 256.69 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 64757156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).