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

C12H13Cl2FO — CID 114489411

IUPAC2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane
SMILESFc1c(Cl)cccc1C1OCCCC1CCl
InChIInChI=1S/C12H13Cl2FO/c13-7-8-3-2-6-16-12(8)9-4-1-5-10(14)11(9)15/h1,4-5,8,12H,2-3,6-7H2
InChIKeyVAUULMNCNCIDPM-UHFFFAOYSA-N
MW263.14 g/mol
LogP4.19
Rot. Bonds2

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

2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane (PubChem CID 114489411) has the molecular formula C12H13Cl2FO and a molecular weight of 263.14 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane
PubChem CID114489411
Molecular FormulaC12H13Cl2FO
Molecular Weight263.14 g/mol
Exact Mass262.03
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane
SMILESFc1c(Cl)cccc1C1OCCCC1CCl
InChIInChI=1S/C12H13Cl2FO/c13-7-8-3-2-6-16-12(8)9-4-1-5-10(14)11(9)15/h1,4-5,8,12H,2-3,6-7H2
InChIKeyVAUULMNCNCIDPM-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 54.19
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-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane (CID 114489411) is 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane is Fc1c(Cl)cccc1C1OCCCC1CCl.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane?
The InChIKey is VAUULMNCNCIDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO/c13-7-8-3-2-6-16-12(8)9-4-1-5-10(14)11(9)15/h1,4-5,8,12H,2-3,6-7H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane?
2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane has a molecular weight of 263.14 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane is sourced from PubChem (CID 114489411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).