3-(chloromethyl)-2-(3-fluorophenyl)oxane

C12H14ClFO — CID 79373950

IUPAC3-(chloromethyl)-2-(3-fluorophenyl)oxane
SMILESFc1cccc(C2OCCCC2CCl)c1
InChIInChI=1S/C12H14ClFO/c13-8-10-4-2-6-15-12(10)9-3-1-5-11(14)7-9/h1,3,5,7,10,12H,2,4,6,8H2
InChIKeyLUXYECYNBMMTQU-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.53
Rot. Bonds2

About 3-(chloromethyl)-2-(3-fluorophenyl)oxane

3-(chloromethyl)-2-(3-fluorophenyl)oxane (PubChem CID 79373950) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(3-fluorophenyl)oxane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(3-fluorophenyl)oxane
PubChem CID79373950
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name3-(chloromethyl)-2-(3-fluorophenyl)oxane
SMILESFc1cccc(C2OCCCC2CCl)c1
InChIInChI=1S/C12H14ClFO/c13-8-10-4-2-6-15-12(10)9-3-1-5-11(14)7-9/h1,3,5,7,10,12H,2,4,6,8H2
InChIKeyLUXYECYNBMMTQU-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.53
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-(chloromethyl)-2-(3-fluorophenyl)oxane?
The IUPAC name of 3-(chloromethyl)-2-(3-fluorophenyl)oxane (CID 79373950) is 3-(chloromethyl)-2-(3-fluorophenyl)oxane.
What is the SMILES notation for 3-(chloromethyl)-2-(3-fluorophenyl)oxane?
The canonical SMILES for 3-(chloromethyl)-2-(3-fluorophenyl)oxane is Fc1cccc(C2OCCCC2CCl)c1.
What is the InChIKey of 3-(chloromethyl)-2-(3-fluorophenyl)oxane?
The InChIKey is LUXYECYNBMMTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c13-8-10-4-2-6-15-12(10)9-3-1-5-11(14)7-9/h1,3,5,7,10,12H,2,4,6,8H2.
What are the key properties of 3-(chloromethyl)-2-(3-fluorophenyl)oxane?
3-(chloromethyl)-2-(3-fluorophenyl)oxane has a molecular weight of 228.69 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(3-fluorophenyl)oxane is sourced from PubChem (CID 79373950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).