1-(2,2,2-trifluoroethoxy)hept-6-en-2-one

C9H13F3O2 — CID 103214140

IUPAC1-(2,2,2-trifluoroethoxy)hept-6-en-2-one
SMILESC=CCCCC(=O)COCC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-2-3-4-5-8(13)6-14-7-9(10,11)12/h2H,1,3-7H2
InChIKeyVZOIRKZRGTWVPV-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.49
Rot. Bonds7

About 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one

1-(2,2,2-trifluoroethoxy)hept-6-en-2-one (PubChem CID 103214140) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)hept-6-en-2-one
PubChem CID103214140
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name1-(2,2,2-trifluoroethoxy)hept-6-en-2-one
SMILESC=CCCCC(=O)COCC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-2-3-4-5-8(13)6-14-7-9(10,11)12/h2H,1,3-7H2
InChIKeyVZOIRKZRGTWVPV-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3,3-difluoro-2-oxohex-5-enoate
CID 11790025
Ethyl 3,4-difluoro-2-oxohex-5-enoate
CID 175018827
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
1-(2,2,2-Trifluoroethoxy)oct-7-en-3-one
CID 103146988
1-(2,2-Difluoroethoxy)hept-6-en-3-one
CID 103147241
1-(2,2,2-Trifluoroethoxy)hex-5-en-2-one
CID 103214142
4-Methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-one
CID 103214228
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-one
CID 103214382
1-(2,2,3,3-Tetrafluoropropoxy)hept-6-en-2-one
CID 103473676
4-Methylidene-1-(2,2,3,3-tetrafluoropropoxy)hexan-2-one
CID 103473680
5-Methyl-1-(2,2,3,3-tetrafluoropropoxy)hex-5-en-2-one
CID 103473788
1-(2,2,3,3-Tetrafluoropropoxy)hex-5-en-2-one
CID 103473832

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one (CID 103214140) is 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one is C=CCCCC(=O)COCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one?
The InChIKey is VZOIRKZRGTWVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-2-3-4-5-8(13)6-14-7-9(10,11)12/h2H,1,3-7H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one?
1-(2,2,2-trifluoroethoxy)hept-6-en-2-one has a molecular weight of 210.19 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)hept-6-en-2-one is sourced from PubChem (CID 103214140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).