7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one

C8H13F3O2 — CID 79417260

IUPAC7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one
SMILESCCC(=O)C(C)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-6(12)5(2)4-7(13)8(9,10)11/h5,7,13H,3-4H2,1-2H3
InChIKeyMQENWEFGJZIGRP-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.91
Rot. Bonds4

About 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one

7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one (PubChem CID 79417260) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one.

Molecular Properties

Compound Name7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one
PubChem CID79417260
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one
SMILESCCC(=O)C(C)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-6(12)5(2)4-7(13)8(9,10)11/h5,7,13H,3-4H2,1-2H3
InChIKeyMQENWEFGJZIGRP-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one?
The IUPAC name of 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one (CID 79417260) is 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one.
What is the SMILES notation for 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one?
The canonical SMILES for 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one is CCC(=O)C(C)CC(O)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one?
The InChIKey is MQENWEFGJZIGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-3-6(12)5(2)4-7(13)8(9,10)11/h5,7,13H,3-4H2,1-2H3.
What are the key properties of 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one?
7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one has a molecular weight of 198.18 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-6-hydroxy-4-methylheptan-3-one is sourced from PubChem (CID 79417260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).