1,1,1-trifluorooct-7-en-2-one

C8H11F3O — CID 140564304

IUPAC1,1,1-trifluorooct-7-en-2-one
SMILESC=CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2H,1,3-6H2
InChIKeyTTWXKRFAGJFRDH-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.86
Rot. Bonds5

About 1,1,1-trifluorooct-7-en-2-one

1,1,1-trifluorooct-7-en-2-one (PubChem CID 140564304) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,1,1-trifluorooct-7-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluorooct-7-en-2-one
PubChem CID140564304
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1,1,1-trifluorooct-7-en-2-one
SMILESC=CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2H,1,3-6H2
InChIKeyTTWXKRFAGJFRDH-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-Octen-2-one
CID 19315
1,1,1-Trifluorooct-7-ene-2,4-dione
CID 14573424
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-1-en-4-one
CID 102001690
1,1,1-Trifluoroundec-10-en-2-one
CID 71485099
1,1,1-Trifluorotridec-12-en-2-one
CID 11322666
1,1,1,2,2,3,3-Heptafluorooct-7-en-4-one
CID 14112670
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Pentadecafluorododec-1-en-5-one
CID 14112690
4,4-Difluorotrideca-1,2-dien-6-one
CID 168301382
3,3,4,4-Tetrafluorododec-1-en-5-one
CID 178341188
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundec-1-en-5-one
CID 14973850
1,1-Difluoronon-1-en-4-one
CID 15651616
Methyl 10,10-difluoro-9-decenyl ketone
CID 19915358

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooct-7-en-2-one?
The IUPAC name of 1,1,1-trifluorooct-7-en-2-one (CID 140564304) is 1,1,1-trifluorooct-7-en-2-one.
What is the SMILES notation for 1,1,1-trifluorooct-7-en-2-one?
The canonical SMILES for 1,1,1-trifluorooct-7-en-2-one is C=CCCCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooct-7-en-2-one?
The InChIKey is TTWXKRFAGJFRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2H,1,3-6H2.
What are the key properties of 1,1,1-trifluorooct-7-en-2-one?
1,1,1-trifluorooct-7-en-2-one has a molecular weight of 180.17 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooct-7-en-2-one is sourced from PubChem (CID 140564304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).