(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one

C11H11F3O2 — CID 10955419

IUPAC(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one
SMILESCO[C@](C(C)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-8(15)10(16-2,11(12,13)14)9-6-4-3-5-7-9/h3-7H,1-2H3/t10-/m1/s1
InChIKeyIXMPPIQKQAQRGF-SNVBAGLBSA-N
MW232.20 g/mol
LogP2.68
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one

(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one (PubChem CID 10955419) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one
PubChem CID10955419
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one
SMILESCO[C@](C(C)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-8(15)10(16-2,11(12,13)14)9-6-4-3-5-7-9/h3-7H,1-2H3/t10-/m1/s1
InChIKeyIXMPPIQKQAQRGF-SNVBAGLBSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Mosher's acid
CID 86531
alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride, (S)-(+)-
CID 2724611
(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride
CID 3080792
2,2-Dimethyl-5-phenyloxolan-3-one
CID 568892
3-Hydroxy-3-phenylbutan-2-one
CID 233220
Methyl 2-methoxy-2-phenylacetate
CID 344720
2-Methoxy-2-phenylpropanoic acid
CID 344895
alpha-Methoxy-alpha-trifluoromethylphenylacetyl chloride
CID 604961
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788
2-Phenyloxetan-3-one
CID 13111189
2,2-dimethyl-6-phenyl-6-(trifluoromethyl)tetrahydro-4H-pyran-4-one
CID 2852508

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one (CID 10955419) is (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one is CO[C@](C(C)=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one?
The InChIKey is IXMPPIQKQAQRGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-8(15)10(16-2,11(12,13)14)9-6-4-3-5-7-9/h3-7H,1-2H3/t10-/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one?
(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one has a molecular weight of 232.20 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one is sourced from PubChem (CID 10955419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).