3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane

C12H13ClF2O — CID 66034129

IUPAC3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
SMILESFc1ccc(F)c(CC2(CCl)CCOC2)c1
InChIInChI=1S/C12H13ClF2O/c13-7-12(3-4-16-8-12)6-9-5-10(14)1-2-11(9)15/h1-2,5H,3-4,6-8H2
InChIKeyVPUFUMFGDNPLNA-UHFFFAOYSA-N
MW246.68 g/mol
LogP3.15
Rot. Bonds3

About 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane

3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane (PubChem CID 66034129) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
PubChem CID66034129
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
SMILESFc1ccc(F)c(CC2(CCl)CCOC2)c1
InChIInChI=1S/C12H13ClF2O/c13-7-12(3-4-16-8-12)6-9-5-10(14)1-2-11(9)15/h1-2,5H,3-4,6-8H2
InChIKeyVPUFUMFGDNPLNA-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 53.15
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-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
N-[[3-[(2,5-difluorophenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 62717882
4-[(2,5-difluorophenyl)methyl]oxan-4-amine
CID 63220413
3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
CID 66036150
[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanol
CID 66057540
N-[[3-[(2-chloro-5-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 102619921
[1-[(2,5-difluorophenyl)methyl]cyclobutyl]methanamine
CID 65194577
N-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955
N-[[3-[(5-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-2-amine
CID 62718189
[1-[(2,5-difluorophenyl)methyl]cycloheptyl]methanamine
CID 65390913
6-[(2,5-difluorophenyl)methyl]-2,9-dioxa-6-azaspiro[4.5]decane
CID 122139863
[3-[(2,5-dichlorophenyl)methyl]oxolan-3-yl]methanol
CID 66060289

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane?
The IUPAC name of 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane (CID 66034129) is 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane.
What is the SMILES notation for 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane?
The canonical SMILES for 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane is Fc1ccc(F)c(CC2(CCl)CCOC2)c1.
What is the InChIKey of 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane?
The InChIKey is VPUFUMFGDNPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c13-7-12(3-4-16-8-12)6-9-5-10(14)1-2-11(9)15/h1-2,5H,3-4,6-8H2.
What are the key properties of 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane?
3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane has a molecular weight of 246.68 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane is sourced from PubChem (CID 66034129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).