(E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one

C6H7F3O2 — CID 162404686

IUPAC(E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one
SMILESCOC/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-4-2-3-5(10)6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKeyMIRBRNUYWZCNPX-NSCUHMNNSA-N
MW168.11 g/mol
LogP1.32
Rot. Bonds3

About (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one

(E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one (PubChem CID 162404686) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one
PubChem CID162404686
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one
SMILESCOC/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-4-2-3-5(10)6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKeyMIRBRNUYWZCNPX-NSCUHMNNSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1,1,1-trifluoro-5-methoxypent-3-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

Methyl (2E)-5,5,5-trifluoro-2-pentenoate
CID 23236308
6-(Trifluoromethoxy)hex-4-en-3-one
CID 57163677
Methyl 5,5,5-trifluoropent-2-enoate
CID 74023734
(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one
CID 123820878
(E)-5-ethoxy-1,1,1-trifluoropent-3-en-2-one
CID 133703459
Ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate
CID 155607687
(Z)-3-fluoro-5-methoxypent-3-en-2-one
CID 162736805
2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate
CID 170234824
5-Ethoxy-1,1,1-trifluoropent-3-en-2-one
CID 167312410
Ethyl 5,5,5-trifluoro-4-oxopent-2-enoate
CID 171148450
(E)-5-ethoxypent-3-en-2-one
CID 12561702
5-Methoxypent-3-en-2-one
CID 12923961

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one (CID 162404686) is (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one is COC/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one?
The InChIKey is MIRBRNUYWZCNPX-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-11-4-2-3-5(10)6(7,8)9/h2-3H,4H2,1H3/b3-2+.
What are the key properties of (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one?
(E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-5-methoxypent-3-en-2-one is sourced from PubChem (CID 162404686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).