1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one

C8H13F3O2 — CID 153345536

IUPAC1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-4-6(12)5-7(2,13)8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyVLTBAFOJZPTWML-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.06
Rot. Bonds4

About 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one

1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one (PubChem CID 153345536) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
PubChem CID153345536
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-4-6(12)5-7(2,13)8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyVLTBAFOJZPTWML-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one
CID 153346206
1,1,1-trihydroxyhexan-3-one
CID 141193934
europium;1,1,1-trifluoroheptane-2,4-dione
CID 159104336
1-(trifluoromethylsulfanyl)pentan-2-one
CID 158265076
1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione
CID 140781618
2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid
CID 130305216
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2781153
2,2-dihydroxyhexacosan-4-one
CID 141351870
1,1,1-trifluorotridecan-3-one
CID 14914275
(5R)-1,1,1,2,2,6,6,7,7,7-decafluoro-5-hydroxy-5-methylheptan-3-one
CID 98454869
1,1,1-trifluoroundecan-3-one
CID 62620056
6-(4-fluoro-3-methylphenyl)-6-hydroxynonan-4-one
CID 176969201

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one?
The IUPAC name of 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one (CID 153345536) is 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one is CCCC(=O)CC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one?
The InChIKey is VLTBAFOJZPTWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-3-4-6(12)5-7(2,13)8(9,10)11/h13H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one?
1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one has a molecular weight of 198.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one is sourced from PubChem (CID 153345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).