1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one

C9H15F3O2 — CID 116708352

IUPAC1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one
SMILESCOC(C(=O)CCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3O2/c1-6(2)8(14-3)7(13)4-5-9(10,11)12/h6,8H,4-5H2,1-3H3
InChIKeyJSGQQRTWDAQNDC-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.57
Rot. Bonds5

About 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one

1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one (PubChem CID 116708352) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one
PubChem CID116708352
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one
SMILESCOC(C(=O)CCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3O2/c1-6(2)8(14-3)7(13)4-5-9(10,11)12/h6,8H,4-5H2,1-3H3
InChIKeyJSGQQRTWDAQNDC-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one?
The IUPAC name of 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one (CID 116708352) is 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one is COC(C(=O)CCC(F)(F)F)C(C)C.
What is the InChIKey of 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one?
The InChIKey is JSGQQRTWDAQNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-6(2)8(14-3)7(13)4-5-9(10,11)12/h6,8H,4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one?
1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one has a molecular weight of 212.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methoxy-6-methylheptan-4-one is sourced from PubChem (CID 116708352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).