(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one

C13H12ClF3O2 — CID 134969636

IUPAC(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)C[C@@H](CCl)O1
InChIInChI=1S/C13H12ClF3O2/c14-7-11-5-9(6-12(18)19-11)8-1-3-10(4-2-8)13(15,16)17/h1-4,9,11H,5-7H2/t9?,11-/m0/s1
InChIKeyPOTBURNABANHRN-UMJHXOGRSA-N
MW292.68 g/mol
LogP3.73
Rot. Bonds2

About (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one

(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one (PubChem CID 134969636) has the molecular formula C13H12ClF3O2 and a molecular weight of 292.68 g/mol. Its IUPAC name is (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one
PubChem CID134969636
Molecular FormulaC13H12ClF3O2
Molecular Weight292.68 g/mol
Exact Mass292.05
IUPAC Name(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)C[C@@H](CCl)O1
InChIInChI=1S/C13H12ClF3O2/c14-7-11-5-9(6-12(18)19-11)8-1-3-10(4-2-8)13(15,16)17/h1-4,9,11H,5-7H2/t9?,11-/m0/s1
InChIKeyPOTBURNABANHRN-UMJHXOGRSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]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

(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 6929561
(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane
CID 125456778
(4S)-4-(chloromethyl)oxetan-2-one
CID 58067872
(4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71742226
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626
[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol
CID 125455976
4-(4-tert-butylphenyl)oxane-2,6-dione
CID 11043043
N-[[3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl]hydroxylamine
CID 139610708
[4-fluoro-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methanol
CID 123937249
5-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 156800900
3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
CID 79373159
2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416633

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one?
The IUPAC name of (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one (CID 134969636) is (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one.
What is the SMILES notation for (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one?
The canonical SMILES for (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one is O=C1CC(c2ccc(C(F)(F)F)cc2)C[C@@H](CCl)O1.
What is the InChIKey of (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one?
The InChIKey is POTBURNABANHRN-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H12ClF3O2/c14-7-11-5-9(6-12(18)19-11)8-1-3-10(4-2-8)13(15,16)17/h1-4,9,11H,5-7H2/t9?,11-/m0/s1.
What are the key properties of (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one?
(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one has a molecular weight of 292.68 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one is sourced from PubChem (CID 134969636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).