(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one

C12H12FIO2 — CID 57407556

IUPAC(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
SMILESO=C1CCC[C@](CI)(c2ccc(F)cc2)O1
InChIInChI=1S/C12H12FIO2/c13-10-5-3-9(4-6-10)12(8-14)7-1-2-11(15)16-12/h3-6H,1-2,7-8H2/t12-/m0/s1
InChIKeyQELQVMQQWXHQEW-LBPRGKRZSA-N
MW334.13 g/mol
LogP3.18
Rot. Bonds2

About (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one

(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one (PubChem CID 57407556) has the molecular formula C12H12FIO2 and a molecular weight of 334.13 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
PubChem CID57407556
Molecular FormulaC12H12FIO2
Molecular Weight334.13 g/mol
Exact Mass333.99
IUPAC Name(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
SMILESO=C1CCC[C@](CI)(c2ccc(F)cc2)O1
InChIInChI=1S/C12H12FIO2/c13-10-5-3-9(4-6-10)12(8-14)7-1-2-11(15)16-12/h3-6H,1-2,7-8H2/t12-/m0/s1
InChIKeyQELQVMQQWXHQEW-LBPRGKRZSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one
CID 102487590
(5R)-5-(4-bromophenyl)-5-(iodomethyl)oxolan-2-one
CID 44513613
(5S)-5-(4-chlorophenyl)-5-(iodomethyl)oxolan-2-one
CID 134918786
(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
CID 102342730
(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one
CID 125477245
6,6-diphenyloxan-2-one
CID 14144368
(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 143755391
(5S)-5-(chloromethyl)-5-phenyloxolan-2-one
CID 102486502
4,4-bis(4-fluorophenyl)cyclohexan-1-one
CID 21295671
(5R)-5-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)oxolan-2-one
CID 122380842
(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
(2R)-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 172627580

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one (CID 57407556) is (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one is O=C1CCC[C@](CI)(c2ccc(F)cc2)O1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one?
The InChIKey is QELQVMQQWXHQEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12FIO2/c13-10-5-3-9(4-6-10)12(8-14)7-1-2-11(15)16-12/h3-6H,1-2,7-8H2/t12-/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one?
(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one has a molecular weight of 334.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one is sourced from PubChem (CID 57407556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).