7,7,7-trifluorohept-1-en-3-one

C7H9F3O — CID 103453704

IUPAC7,7,7-trifluorohept-1-en-3-one
SMILESC=CC(=O)CCCC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-2-6(11)4-3-5-7(8,9)10/h2H,1,3-5H2
InChIKeyIITNTUNBKZPKLK-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.47
Rot. Bonds4

About 7,7,7-trifluorohept-1-en-3-one

7,7,7-trifluorohept-1-en-3-one (PubChem CID 103453704) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 7,7,7-trifluorohept-1-en-3-one.

Molecular Properties

Compound Name7,7,7-trifluorohept-1-en-3-one
PubChem CID103453704
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name7,7,7-trifluorohept-1-en-3-one
SMILESC=CC(=O)CCCC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-2-6(11)4-3-5-7(8,9)10/h2H,1,3-5H2
InChIKeyIITNTUNBKZPKLK-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Hepten-3-one
CID 520420
5,5,5-Trifluoropent-1-en-3-one
CID 12622108
2-Fluorohept-1-en-3-one
CID 12865320
(E)-1,1,1-trifluorooct-2-en-4-one
CID 135015889
2-Fluorohepta-1,6-dien-3-one
CID 12036165
8,8,8-Trifluorooct-1-EN-3-one
CID 21483755
4,4-Difluorooct-1-en-3-one
CID 53849669
4,4-Difluorohexa-1,5-dien-3-one
CID 54144679
1,1,1-Trifluoro-6-hepten-2-one
CID 64316126
6,6,6-Trifluorohex-1-en-3-one
CID 71387447
6-Fluorohex-1-en-3-one
CID 89294266
4,4-Difluorohept-6-en-3-one
CID 89701412

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluorohept-1-en-3-one?
The IUPAC name of 7,7,7-trifluorohept-1-en-3-one (CID 103453704) is 7,7,7-trifluorohept-1-en-3-one.
What is the SMILES notation for 7,7,7-trifluorohept-1-en-3-one?
The canonical SMILES for 7,7,7-trifluorohept-1-en-3-one is C=CC(=O)CCCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluorohept-1-en-3-one?
The InChIKey is IITNTUNBKZPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-2-6(11)4-3-5-7(8,9)10/h2H,1,3-5H2.
What are the key properties of 7,7,7-trifluorohept-1-en-3-one?
7,7,7-trifluorohept-1-en-3-one has a molecular weight of 166.14 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluorohept-1-en-3-one is sourced from PubChem (CID 103453704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).