(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one

C8H13F3O2 — CID 166085083

IUPAC(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one
SMILESCCC(C)[C@@](O)(C(C)=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-5(2)7(13,6(3)12)8(9,10)11/h5,13H,4H2,1-3H3/t5?,7-/m1/s1
InChIKeyWRXDKEHGPPCIGK-NQPNHJOESA-N
MW198.18 g/mol
LogP1.91
Rot. Bonds3

About (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one

(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one (PubChem CID 166085083) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one
PubChem CID166085083
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one
SMILESCCC(C)[C@@](O)(C(C)=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-5(2)7(13,6(3)12)8(9,10)11/h5,13H,4H2,1-3H3/t5?,7-/m1/s1
InChIKeyWRXDKEHGPPCIGK-NQPNHJOESA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one?
The IUPAC name of (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one (CID 166085083) is (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one.
What is the SMILES notation for (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one?
The canonical SMILES for (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one is CCC(C)[C@@](O)(C(C)=O)C(F)(F)F.
What is the InChIKey of (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one?
The InChIKey is WRXDKEHGPPCIGK-NQPNHJOESA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-5(2)7(13,6(3)12)8(9,10)11/h5,13H,4H2,1-3H3/t5?,7-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one?
(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one has a molecular weight of 198.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one is sourced from PubChem (CID 166085083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).