2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane

C13H14BrF3O — CID 91227977

IUPAC2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane
SMILESCC1(CBr)CCC(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H14BrF3O/c1-12(8-14)7-6-11(18-12)9-2-4-10(5-3-9)13(15,16)17/h2-5,11H,6-8H2,1H3
InChIKeyWEVSMQKJAQTHAO-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.71
Rot. Bonds2

About 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane

2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane (PubChem CID 91227977) has the molecular formula C13H14BrF3O and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane.

Molecular Properties

Compound Name2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane
PubChem CID91227977
Molecular FormulaC13H14BrF3O
Molecular Weight323.15 g/mol
Exact Mass322.02
IUPAC Name2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane
SMILESCC1(CBr)CCC(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H14BrF3O/c1-12(8-14)7-6-11(18-12)9-2-4-10(5-3-9)13(15,16)17/h2-5,11H,6-8H2,1H3
InChIKeyWEVSMQKJAQTHAO-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.71
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 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane?
The IUPAC name of 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane (CID 91227977) is 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane.
What is the SMILES notation for 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane?
The canonical SMILES for 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane is CC1(CBr)CCC(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane?
The InChIKey is WEVSMQKJAQTHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O/c1-12(8-14)7-6-11(18-12)9-2-4-10(5-3-9)13(15,16)17/h2-5,11H,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane?
2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane has a molecular weight of 323.15 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane is sourced from PubChem (CID 91227977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).