3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane

C18H24ClF3O — CID 123744321

IUPAC3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane
SMILESCCC(Cc1ccc(C(F)(F)F)cc1CCl)C(C)C1CCOC1
InChIInChI=1S/C18H24ClF3O/c1-3-13(12(2)15-6-7-23-11-15)8-14-4-5-17(18(20,21)22)9-16(14)10-19/h4-5,9,12-13,15H,3,6-8,10-11H2,1-2H3
InChIKeyRDINUAZTPNVSNB-UHFFFAOYSA-N
MW348.84 g/mol
LogP5.69
Rot. Bonds6

About 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane

3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane (PubChem CID 123744321) has the molecular formula C18H24ClF3O and a molecular weight of 348.84 g/mol. Its IUPAC name is 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane.

Molecular Properties

Compound Name3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane
PubChem CID123744321
Molecular FormulaC18H24ClF3O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane
SMILESCCC(Cc1ccc(C(F)(F)F)cc1CCl)C(C)C1CCOC1
InChIInChI=1S/C18H24ClF3O/c1-3-13(12(2)15-6-7-23-11-15)8-14-4-5-17(18(20,21)22)9-16(14)10-19/h4-5,9,12-13,15H,3,6-8,10-11H2,1-2H3
InChIKeyRDINUAZTPNVSNB-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.84
LogP ≤ 55.69
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-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane?
The IUPAC name of 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane (CID 123744321) is 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane.
What is the SMILES notation for 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane?
The canonical SMILES for 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane is CCC(Cc1ccc(C(F)(F)F)cc1CCl)C(C)C1CCOC1.
What is the InChIKey of 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane?
The InChIKey is RDINUAZTPNVSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3O/c1-3-13(12(2)15-6-7-23-11-15)8-14-4-5-17(18(20,21)22)9-16(14)10-19/h4-5,9,12-13,15H,3,6-8,10-11H2,1-2H3.
What are the key properties of 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane?
3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane has a molecular weight of 348.84 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(chloromethyl)-4-(trifluoromethyl)phenyl]methyl]pentan-2-yl]oxolane is sourced from PubChem (CID 123744321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).