(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione

C19H25F3O2 — CID 101156809

IUPAC(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione
SMILESC[C@H]([C@@H](CC(=O)C(C)(C)C)[C@@H](C)C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H25F3O2/c1-12(17(24)14-9-7-6-8-10-14)15(13(2)19(20,21)22)11-16(23)18(3,4)5/h6-10,12-13,15H,11H2,1-5H3/t12-,13-,15+/m1/s1
InChIKeyJRGOJLMYERZPIH-NFAWXSAZSA-N
MW342.40 g/mol
LogP5.33
Rot. Bonds6

About (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione

(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione (PubChem CID 101156809) has the molecular formula C19H25F3O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione.

Molecular Properties

Compound Name(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione
PubChem CID101156809
Molecular FormulaC19H25F3O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione
SMILESC[C@H]([C@@H](CC(=O)C(C)(C)C)[C@@H](C)C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H25F3O2/c1-12(17(24)14-9-7-6-8-10-14)15(13(2)19(20,21)22)11-16(23)18(3,4)5/h6-10,12-13,15H,11H2,1-5H3/t12-,13-,15+/m1/s1
InChIKeyJRGOJLMYERZPIH-NFAWXSAZSA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
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(5S,6S)-2,2,6,8-tetramethyl-5-phenylnonane-3,7-dione
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3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
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3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
3,3,4,5,5,5-hexafluoro-2-methyl-1-phenylpentan-1-one
CID 139779383
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione?
The IUPAC name of (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione (CID 101156809) is (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione.
What is the SMILES notation for (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione?
The canonical SMILES for (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione is C[C@H]([C@@H](CC(=O)C(C)(C)C)[C@@H](C)C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione?
The InChIKey is JRGOJLMYERZPIH-NFAWXSAZSA-N. The full InChI is InChI=1S/C19H25F3O2/c1-12(17(24)14-9-7-6-8-10-14)15(13(2)19(20,21)22)11-16(23)18(3,4)5/h6-10,12-13,15H,11H2,1-5H3/t12-,13-,15+/m1/s1.
What are the key properties of (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione?
(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione has a molecular weight of 342.40 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione is sourced from PubChem (CID 101156809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).