4-chloro-3-[(4-fluorophenyl)methyl]oxane

C12H14ClFO — CID 106471377

IUPAC4-chloro-3-[(4-fluorophenyl)methyl]oxane
SMILESFc1ccc(CC2COCCC2Cl)cc1
InChIInChI=1S/C12H14ClFO/c13-12-5-6-15-8-10(12)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2
InChIKeyXTDWAKSXHPQONO-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.01
Rot. Bonds2

About 4-chloro-3-[(4-fluorophenyl)methyl]oxane

4-chloro-3-[(4-fluorophenyl)methyl]oxane (PubChem CID 106471377) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 4-chloro-3-[(4-fluorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-chloro-3-[(4-fluorophenyl)methyl]oxane
PubChem CID106471377
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name4-chloro-3-[(4-fluorophenyl)methyl]oxane
SMILESFc1ccc(CC2COCCC2Cl)cc1
InChIInChI=1S/C12H14ClFO/c13-12-5-6-15-8-10(12)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2
InChIKeyXTDWAKSXHPQONO-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-fluorophenyl)methyl]oxane?
The IUPAC name of 4-chloro-3-[(4-fluorophenyl)methyl]oxane (CID 106471377) is 4-chloro-3-[(4-fluorophenyl)methyl]oxane.
What is the SMILES notation for 4-chloro-3-[(4-fluorophenyl)methyl]oxane?
The canonical SMILES for 4-chloro-3-[(4-fluorophenyl)methyl]oxane is Fc1ccc(CC2COCCC2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-fluorophenyl)methyl]oxane?
The InChIKey is XTDWAKSXHPQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c13-12-5-6-15-8-10(12)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2.
What are the key properties of 4-chloro-3-[(4-fluorophenyl)methyl]oxane?
4-chloro-3-[(4-fluorophenyl)methyl]oxane has a molecular weight of 228.69 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-fluorophenyl)methyl]oxane is sourced from PubChem (CID 106471377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).