(4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one

C8H13F3O2 — CID 58080854

IUPAC(4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one
SMILESC[C@H](CCCO)CC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-6(3-2-4-12)5-7(13)8(9,10)11/h6,12H,2-5H2,1H3/t6-/m1/s1
InChIKeyNJYMTJQYHQVQEH-ZCFIWIBFSA-N
MW198.18 g/mol
LogP1.92
Rot. Bonds5

About (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one

(4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one (PubChem CID 58080854) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one.

Molecular Properties

Compound Name(4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one
PubChem CID58080854
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name(4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one
SMILESC[C@H](CCCO)CC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-6(3-2-4-12)5-7(13)8(9,10)11/h6,12H,2-5H2,1H3/t6-/m1/s1
InChIKeyNJYMTJQYHQVQEH-ZCFIWIBFSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one?
The IUPAC name of (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one (CID 58080854) is (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one.
What is the SMILES notation for (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one?
The canonical SMILES for (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one is C[C@H](CCCO)CC(=O)C(F)(F)F.
What is the InChIKey of (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one?
The InChIKey is NJYMTJQYHQVQEH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-6(3-2-4-12)5-7(13)8(9,10)11/h6,12H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one?
(4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one has a molecular weight of 198.18 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,1,1-trifluoro-7-hydroxy-4-methylheptan-2-one is sourced from PubChem (CID 58080854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).