(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one

C17H15F3O2 — CID 129404550

IUPAC(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
SMILESCOc1ccc(C(=O)[C@@H](CC(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H15F3O2/c1-22-14-9-7-13(8-10-14)16(21)15(11-17(18,19)20)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyNJTAKMIKSDVDAT-HNNXBMFYSA-N
MW308.30 g/mol
LogP4.61
Rot. Bonds5

About (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one

(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one (PubChem CID 129404550) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
PubChem CID129404550
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
SMILESCOc1ccc(C(=O)[C@@H](CC(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H15F3O2/c1-22-14-9-7-13(8-10-14)16(21)15(11-17(18,19)20)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyNJTAKMIKSDVDAT-HNNXBMFYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
CID 165389854
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one?
The IUPAC name of (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one (CID 129404550) is (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one?
The canonical SMILES for (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one is COc1ccc(C(=O)[C@@H](CC(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one?
The InChIKey is NJTAKMIKSDVDAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-22-14-9-7-13(8-10-14)16(21)15(11-17(18,19)20)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one?
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one has a molecular weight of 308.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one is sourced from PubChem (CID 129404550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).