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

C12H13ClF2O — CID 79762893

IUPAC3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane
SMILESCC1OCCC1C(Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13ClF2O/c1-7-9(4-5-16-7)12(13)8-2-3-10(14)11(15)6-8/h2-3,6-7,9,12H,4-5H2,1H3
InChIKeyCESISIHLXZKFDW-UHFFFAOYSA-N
MW246.68 g/mol
LogP3.67
Rot. Bonds2

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

3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane (PubChem CID 79762893) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane
PubChem CID79762893
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane
SMILESCC1OCCC1C(Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13ClF2O/c1-7-9(4-5-16-7)12(13)8-2-3-10(14)11(15)6-8/h2-3,6-7,9,12H,4-5H2,1H3
InChIKeyCESISIHLXZKFDW-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

3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
CID 79762541
5-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79763070
3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane
CID 79763347
5-[chloro-(2-methyloxolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 79762985
5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500878
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79763359
(4-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 79757879
(2-methyloxolan-3-yl)-(2,4,6-trifluorophenyl)methanol
CID 79763149
3-(difluoromethyl)-2-methyloxolane
CID 171762048
1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 107476133
(5-bromo-2-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 105011945
(3,4-difluorophenyl)-(2-methyloxolan-3-yl)methanone
CID 79758215

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane (CID 79762893) is 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane is CC1OCCC1C(Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane?
The InChIKey is CESISIHLXZKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c1-7-9(4-5-16-7)12(13)8-2-3-10(14)11(15)6-8/h2-3,6-7,9,12H,4-5H2,1H3.
What are the key properties of 3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane?
3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane 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-(3,4-difluorophenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 79762893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).