3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane

C13H16ClFO — CID 106879708

IUPAC3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane
SMILESCc1cc(F)cc(C)c1C(Cl)C1CCOC1
InChIInChI=1S/C13H16ClFO/c1-8-5-11(15)6-9(2)12(8)13(14)10-3-4-16-7-10/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyUXHKCXKIEMBMBY-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.76
Rot. Bonds2

About 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane

3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane (PubChem CID 106879708) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane
PubChem CID106879708
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane
SMILESCc1cc(F)cc(C)c1C(Cl)C1CCOC1
InChIInChI=1S/C13H16ClFO/c1-8-5-11(15)6-9(2)12(8)13(14)10-3-4-16-7-10/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyUXHKCXKIEMBMBY-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.76
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-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879670
3-[chloro-(2,5-dimethylphenyl)methyl]oxolane
CID 61276891
(4-fluoro-2,6-dimethylphenyl)-(3-methyloxan-4-yl)methanol
CID 114241589
oxolan-3-yl-(2,4,6-trifluorophenyl)methanol
CID 61277498
[(2-fluoro-4,6-dimethylphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 106884319
1-(4-fluoro-3,5-dimethylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 65298857
1-(oxolan-3-yl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 115714685
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
3-[chloro-(2,4-difluorophenyl)methyl]oxane
CID 63014568
3-[chloro-(2,5-dichlorophenyl)methyl]oxolane
CID 61278920
3-[chloro-(4-ethylphenyl)methyl]oxolane
CID 61277504
1-cyclopropyl-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877639

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane?
The IUPAC name of 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane (CID 106879708) is 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane is Cc1cc(F)cc(C)c1C(Cl)C1CCOC1.
What is the InChIKey of 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane?
The InChIKey is UXHKCXKIEMBMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-8-5-11(15)6-9(2)12(8)13(14)10-3-4-16-7-10/h5-6,10,13H,3-4,7H2,1-2H3.
What are the key properties of 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane?
3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane has a molecular weight of 242.72 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 106879708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).