1,1,1-trifluoro-6-methylheptan-3-one

C8H13F3O — CID 62620055

IUPAC1,1,1-trifluoro-6-methylheptan-3-one
SMILESCC(C)CCC(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3O/c1-6(2)3-4-7(12)5-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyQTTRZZZXJXLGST-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.94
Rot. Bonds4

About 1,1,1-trifluoro-6-methylheptan-3-one

1,1,1-trifluoro-6-methylheptan-3-one (PubChem CID 62620055) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-methylheptan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-6-methylheptan-3-one
PubChem CID62620055
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name1,1,1-trifluoro-6-methylheptan-3-one
SMILESCC(C)CCC(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3O/c1-6(2)3-4-7(12)5-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyQTTRZZZXJXLGST-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-methylheptan-3-one?
The IUPAC name of 1,1,1-trifluoro-6-methylheptan-3-one (CID 62620055) is 1,1,1-trifluoro-6-methylheptan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-6-methylheptan-3-one?
The canonical SMILES for 1,1,1-trifluoro-6-methylheptan-3-one is CC(C)CCC(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-methylheptan-3-one?
The InChIKey is QTTRZZZXJXLGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-6(2)3-4-7(12)5-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-6-methylheptan-3-one?
1,1,1-trifluoro-6-methylheptan-3-one has a molecular weight of 182.18 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-methylheptan-3-one is sourced from PubChem (CID 62620055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).