1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one

C8H10F6O — CID 103311409

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one
SMILESCCCCC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O/c1-2-3-4-5(15)6(7(9,10)11)8(12,13)14/h6H,2-4H2,1H3
InChIKeyYOCPZUJDMAFFOW-UHFFFAOYSA-N
MW236.15 g/mol
LogP3.49
Rot. Bonds4

About 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one

1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one (PubChem CID 103311409) has the molecular formula C8H10F6O and a molecular weight of 236.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one
PubChem CID103311409
Molecular FormulaC8H10F6O
Molecular Weight236.15 g/mol
Exact Mass236.06
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one
SMILESCCCCC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O/c1-2-3-4-5(15)6(7(9,10)11)8(12,13)14/h6H,2-4H2,1H3
InChIKeyYOCPZUJDMAFFOW-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 53.49
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-2-(trifluoromethyl)heptan-3-one?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one (CID 103311409) is 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one is CCCCC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one?
The InChIKey is YOCPZUJDMAFFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O/c1-2-3-4-5(15)6(7(9,10)11)8(12,13)14/h6H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one?
1,1,1-trifluoro-2-(trifluoromethyl)heptan-3-one has a molecular weight of 236.15 g/mol, XLogP of 3.49, 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-2-(trifluoromethyl)heptan-3-one is sourced from PubChem (CID 103311409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).