2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane

C11H20ClFO — CID 146324171

IUPAC2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane
SMILESCC(C)(C)CCC1CC(F)OC(Cl)C1
InChIInChI=1S/C11H20ClFO/c1-11(2,3)5-4-8-6-9(12)14-10(13)7-8/h8-10H,4-7H2,1-3H3
InChIKeyAUQWPSXZRCGEHW-UHFFFAOYSA-N
MW222.73 g/mol
LogP4.10
Rot. Bonds2

About 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane

2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane (PubChem CID 146324171) has the molecular formula C11H20ClFO and a molecular weight of 222.73 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane
PubChem CID146324171
Molecular FormulaC11H20ClFO
Molecular Weight222.73 g/mol
Exact Mass222.12
IUPAC Name2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane
SMILESCC(C)(C)CCC1CC(F)OC(Cl)C1
InChIInChI=1S/C11H20ClFO/c1-11(2,3)5-4-8-6-9(12)14-10(13)7-8/h8-10H,4-7H2,1-3H3
InChIKeyAUQWPSXZRCGEHW-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.73
LogP ≤ 54.10
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

Pyran, 4-chloro-3-propyltetrahydro-
CID 141642
Pyran, 4-chloro-3-heptyltetrahydro-
CID 141641
4-Chloro-3-n-hexyltetrahydropyran
CID 534582
5-Chloro-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61732261
6-Chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64508910
6-Chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 64716847
4-Butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66033288
4-Tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66033577
3-(Chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66034253
4-Butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 66034406
1-(Chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66034445
4-(Chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66034462

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane?
The IUPAC name of 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane (CID 146324171) is 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane is CC(C)(C)CCC1CC(F)OC(Cl)C1.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane?
The InChIKey is AUQWPSXZRCGEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClFO/c1-11(2,3)5-4-8-6-9(12)14-10(13)7-8/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane?
2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane has a molecular weight of 222.73 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbutyl)-6-fluorooxane is sourced from PubChem (CID 146324171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).