(2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane

C12H14FIO — CID 125455276

IUPAC(2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane
SMILESFc1ccccc1[C@H]1CC[C@@H](CI)OC1
InChIInChI=1S/C12H14FIO/c13-12-4-2-1-3-11(12)9-5-6-10(7-14)15-8-9/h1-4,9-10H,5-8H2/t9-,10-/m0/s1
InChIKeyDAXPBADPBLHCDJ-UWVGGRQHSA-N
MW320.14 g/mol
LogP3.52
Rot. Bonds2

About (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane

(2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane (PubChem CID 125455276) has the molecular formula C12H14FIO and a molecular weight of 320.14 g/mol. Its IUPAC name is (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane.

Molecular Properties

Compound Name(2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane
PubChem CID125455276
Molecular FormulaC12H14FIO
Molecular Weight320.14 g/mol
Exact Mass320.01
IUPAC Name(2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane
SMILESFc1ccccc1[C@H]1CC[C@@H](CI)OC1
InChIInChI=1S/C12H14FIO/c13-12-4-2-1-3-11(12)9-5-6-10(7-14)15-8-9/h1-4,9-10H,5-8H2/t9-,10-/m0/s1
InChIKeyDAXPBADPBLHCDJ-UWVGGRQHSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane?
The IUPAC name of (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane (CID 125455276) is (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane.
What is the SMILES notation for (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane?
The canonical SMILES for (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane is Fc1ccccc1[C@H]1CC[C@@H](CI)OC1.
What is the InChIKey of (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane?
The InChIKey is DAXPBADPBLHCDJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14FIO/c13-12-4-2-1-3-11(12)9-5-6-10(7-14)15-8-9/h1-4,9-10H,5-8H2/t9-,10-/m0/s1.
What are the key properties of (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane?
(2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane has a molecular weight of 320.14 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-fluorophenyl)-2-(iodomethyl)oxane is sourced from PubChem (CID 125455276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).