3-[chloro-(2,4-difluorophenyl)methyl]oxane

C12H13ClF2O — CID 63014568

IUPAC3-[chloro-(2,4-difluorophenyl)methyl]oxane
SMILESFc1ccc(C(Cl)C2CCCOC2)c(F)c1
InChIInChI=1S/C12H13ClF2O/c13-12(8-2-1-5-16-7-8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2
InChIKeyOFLJHZUHJXAFPO-UHFFFAOYSA-N
MW246.68 g/mol
LogP3.67
Rot. Bonds2

About 3-[chloro-(2,4-difluorophenyl)methyl]oxane

3-[chloro-(2,4-difluorophenyl)methyl]oxane (PubChem CID 63014568) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 3-[chloro-(2,4-difluorophenyl)methyl]oxane.

Molecular Properties

Compound Name3-[chloro-(2,4-difluorophenyl)methyl]oxane
PubChem CID63014568
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name3-[chloro-(2,4-difluorophenyl)methyl]oxane
SMILESFc1ccc(C(Cl)C2CCCOC2)c(F)c1
InChIInChI=1S/C12H13ClF2O/c13-12(8-2-1-5-16-7-8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2
InChIKeyOFLJHZUHJXAFPO-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluorophenyl)-(oxan-3-yl)methanol
CID 63014562
3-[bromo-(2,4-difluorophenyl)methyl]oxane
CID 63013323
[(2,4-difluorophenyl)-(oxan-3-yl)methyl]hydrazine
CID 105229979
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
(2-chloro-4-fluorophenyl)-(oxan-3-yl)methanol
CID 107136089
(2-bromo-4-fluorophenyl)-(oxan-3-yl)methanamine
CID 107138851
3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
CID 55149395
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
(5-fluoro-2-methylphenyl)-(oxan-3-yl)methanol
CID 63899537
3-[chloro-(2,5-dichlorophenyl)methyl]oxolane
CID 61278920
N-[(2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 63010696
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,4-difluorophenyl)methyl]oxane?
The IUPAC name of 3-[chloro-(2,4-difluorophenyl)methyl]oxane (CID 63014568) is 3-[chloro-(2,4-difluorophenyl)methyl]oxane.
What is the SMILES notation for 3-[chloro-(2,4-difluorophenyl)methyl]oxane?
The canonical SMILES for 3-[chloro-(2,4-difluorophenyl)methyl]oxane is Fc1ccc(C(Cl)C2CCCOC2)c(F)c1.
What is the InChIKey of 3-[chloro-(2,4-difluorophenyl)methyl]oxane?
The InChIKey is OFLJHZUHJXAFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c13-12(8-2-1-5-16-7-8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2.
What are the key properties of 3-[chloro-(2,4-difluorophenyl)methyl]oxane?
3-[chloro-(2,4-difluorophenyl)methyl]oxane has a molecular weight of 246.68 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,4-difluorophenyl)methyl]oxane is sourced from PubChem (CID 63014568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).