(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one

C13H12F3IO2 — CID 102487590

IUPAC(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one
SMILESO=C1CCC[C@](CI)(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H12F3IO2/c14-13(15,16)10-5-3-9(4-6-10)12(8-17)7-1-2-11(18)19-12/h3-6H,1-2,7-8H2/t12-/m0/s1
InChIKeyIBLSRPDAJGJNJU-LBPRGKRZSA-N
MW384.14 g/mol
LogP4.06
Rot. Bonds2

About (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one

(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one (PubChem CID 102487590) has the molecular formula C13H12F3IO2 and a molecular weight of 384.14 g/mol. Its IUPAC name is (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one
PubChem CID102487590
Molecular FormulaC13H12F3IO2
Molecular Weight384.14 g/mol
Exact Mass383.98
IUPAC Name(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one
SMILESO=C1CCC[C@](CI)(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H12F3IO2/c14-13(15,16)10-5-3-9(4-6-10)12(8-17)7-1-2-11(18)19-12/h3-6H,1-2,7-8H2/t12-/m0/s1
InChIKeyIBLSRPDAJGJNJU-LBPRGKRZSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 54.06
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'}

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Related Compounds

(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
CID 57407556
(5S)-5-(4-chlorophenyl)-5-(iodomethyl)oxolan-2-one
CID 134918786
(5R)-5-(4-bromophenyl)-5-(iodomethyl)oxolan-2-one
CID 44513613
4-[[(2R)-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl]benzonitrile
CID 166443535
(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
CID 102342730
2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 135004378
(2S)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 156803398
(5R)-5-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)oxolan-2-one
CID 122380842
(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 134963192
cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 169100269
2-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]cyclooctan-1-one
CID 86210946
3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one
CID 121003172

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one?
The IUPAC name of (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one (CID 102487590) is (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one.
What is the SMILES notation for (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one?
The canonical SMILES for (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one is O=C1CCC[C@](CI)(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one?
The InChIKey is IBLSRPDAJGJNJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12F3IO2/c14-13(15,16)10-5-3-9(4-6-10)12(8-17)7-1-2-11(18)19-12/h3-6H,1-2,7-8H2/t12-/m0/s1.
What are the key properties of (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one?
(6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one has a molecular weight of 384.14 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(iodomethyl)-6-[4-(trifluoromethyl)phenyl]oxan-2-one is sourced from PubChem (CID 102487590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).