(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one

C12H13F3O2 — CID 125476618

IUPAC(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
SMILESCOc1ccc([C@H](CC(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-8(16)7-11(12(13,14)15)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyQVYJYELLHSUTMH-NSHDSACASA-N
MW246.23 g/mol
LogP3.32
Rot. Bonds4

About (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one

(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one (PubChem CID 125476618) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one.

Molecular Properties

Compound Name(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
PubChem CID125476618
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
SMILESCOc1ccc([C@H](CC(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-8(16)7-11(12(13,14)15)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyQVYJYELLHSUTMH-NSHDSACASA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one with MolForge

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Related Compounds

[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
(4S)-5,5,5-trifluoro-4-(3-phenylphenyl)pentan-2-one
CID 166443210
2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one
CID 101413027
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
CID 71473221
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one?
The IUPAC name of (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one (CID 125476618) is (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one.
What is the SMILES notation for (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one?
The canonical SMILES for (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one is COc1ccc([C@H](CC(C)=O)C(F)(F)F)cc1.
What is the InChIKey of (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one?
The InChIKey is QVYJYELLHSUTMH-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8(16)7-11(12(13,14)15)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one?
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one has a molecular weight of 246.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one is sourced from PubChem (CID 125476618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).