3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane

C15H16ClF3O — CID 66343448

IUPAC3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane
SMILESFC(F)(F)c1ccc(OC2CC(Cl)C23CCCC3)cc1
InChIInChI=1S/C15H16ClF3O/c16-12-9-13(14(12)7-1-2-8-14)20-11-5-3-10(4-6-11)15(17,18)19/h3-6,12-13H,1-2,7-9H2
InChIKeyCNQRXDKTWGRHOL-UHFFFAOYSA-N
MW304.74 g/mol
LogP5.02
Rot. Bonds2

About 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane

3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane (PubChem CID 66343448) has the molecular formula C15H16ClF3O and a molecular weight of 304.74 g/mol. Its IUPAC name is 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane
PubChem CID66343448
Molecular FormulaC15H16ClF3O
Molecular Weight304.74 g/mol
Exact Mass304.08
IUPAC Name3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane
SMILESFC(F)(F)c1ccc(OC2CC(Cl)C23CCCC3)cc1
InChIInChI=1S/C15H16ClF3O/c16-12-9-13(14(12)7-1-2-8-14)20-11-5-3-10(4-6-11)15(17,18)19/h3-6,12-13H,1-2,7-9H2
InChIKeyCNQRXDKTWGRHOL-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.74
LogP ≤ 55.02
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 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane?
The IUPAC name of 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane (CID 66343448) is 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane?
The canonical SMILES for 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane is FC(F)(F)c1ccc(OC2CC(Cl)C23CCCC3)cc1.
What is the InChIKey of 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane?
The InChIKey is CNQRXDKTWGRHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O/c16-12-9-13(14(12)7-1-2-8-14)20-11-5-3-10(4-6-11)15(17,18)19/h3-6,12-13H,1-2,7-9H2.
What are the key properties of 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane?
3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane has a molecular weight of 304.74 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane is sourced from PubChem (CID 66343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).