(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one

C11H9F3O2 — CID 11053414

IUPAC(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
SMILESO=C(/C=C/OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O2/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+
InChIKeyCQZXJNIMQOMPPY-VOTSOKGWSA-N
MW230.19 g/mol
LogP2.85
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one

(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one (PubChem CID 11053414) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
PubChem CID11053414
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
SMILESO=C(/C=C/OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O2/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+
InChIKeyCQZXJNIMQOMPPY-VOTSOKGWSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1,1,1-trifluoro-4-phenylmethoxybut-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

(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
(E)-3-phenylmethoxyprop-2-enoyl chloride
CID 638415
4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one
CID 141190151
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
(E)-1-phenylmethoxyoct-1-en-3-one
CID 70102964
1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
CID 3572960
(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
CID 10015355
1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol
CID 57246674
[(E)-3-fluoroprop-1-enoxy]methylbenzene
CID 143459033
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one (CID 11053414) is (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one is O=C(/C=C/OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one?
The InChIKey is CQZXJNIMQOMPPY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+.
What are the key properties of (E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one?
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one has a molecular weight of 230.19 g/mol, XLogP of 2.85, 4 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-4-phenylmethoxybut-3-en-2-one is sourced from PubChem (CID 11053414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).