(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one

C22H20Cl2F6O4 — CID 139121259

IUPAC(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
SMILESCC(=O)C[C@](O)(c1ccc(Cl)cc1)C(F)(F)F.CC(=O)C[C@](O)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/2C11H10ClF3O2/c2*1-7(16)6-10(17,11(13,14)15)8-2-4-9(12)5-3-8/h2*2-5,17H,6H2,1H3/t2*10-/m00/s1
InChIKeyRIOVEZDEMNDCNU-LARVRRBISA-N
MW533.29 g/mol
LogP6.14
Rot. Bonds6

About (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one

(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one (PubChem CID 139121259) has the molecular formula C22H20Cl2F6O4 and a molecular weight of 533.29 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
PubChem CID139121259
Molecular FormulaC22H20Cl2F6O4
Molecular Weight533.29 g/mol
Exact Mass532.06
IUPAC Name(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
SMILESCC(=O)C[C@](O)(c1ccc(Cl)cc1)C(F)(F)F.CC(=O)C[C@](O)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/2C11H10ClF3O2/c2*1-7(16)6-10(17,11(13,14)15)8-2-4-9(12)5-3-8/h2*2-5,17H,6H2,1H3/t2*10-/m00/s1
InChIKeyRIOVEZDEMNDCNU-LARVRRBISA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.29
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-alpha-(4-chlorophenyl)-alpha-(trifluoromethyl)benzenemethanol
CID 96881
1,1-Bis(4-chlorophenyl)-2,2-difluoroethanol
CID 101541039
(E)-2-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
CID 89157740
1,1-Bis-(p-chlorophenyl)-2,2,3,3,3-pentafluoropropanol
CID 101519005
3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
CID 122573547
1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
3-(4-Chlorophenyl)-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one
CID 71505831
1-(4-Chlorophenyl)-2,2,4,4,4-pentafluoro-3-hydroxy-3-phenylbutan-1-one
CID 71505978
5-(4-Chlorophenyl)-4,4,6,6,6-pentafluoro-5-hydroxy-1-phenylhexan-3-one
CID 71506172
(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 101891993
(5R)-5-(4-chlorophenyl)-6,6,6-trifluoro-5-hydroxyhexan-3-one
CID 101891995
1,1-Bis-(p-chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanol
CID 129671688

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one (CID 139121259) is (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one is CC(=O)C[C@](O)(c1ccc(Cl)cc1)C(F)(F)F.CC(=O)C[C@](O)(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
The InChIKey is RIOVEZDEMNDCNU-LARVRRBISA-N. The full InChI is InChI=1S/2C11H10ClF3O2/c2*1-7(16)6-10(17,11(13,14)15)8-2-4-9(12)5-3-8/h2*2-5,17H,6H2,1H3/t2*10-/m00/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one has a molecular weight of 533.29 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one is sourced from PubChem (CID 139121259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).