(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one

C12H8F6O — CID 177494355

IUPAC(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O/c1-7(19)2-3-8-4-5-9(11(13,14)15)6-10(8)12(16,17)18/h2-6H,1H3/b3-2-
InChIKeyQQEWWWOUTGUMKU-IHWYPQMZSA-N
MW282.18 g/mol
LogP4.33
Rot. Bonds2

About (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one

(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 177494355) has the molecular formula C12H8F6O and a molecular weight of 282.18 g/mol. Its IUPAC name is (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID177494355
Molecular FormulaC12H8F6O
Molecular Weight282.18 g/mol
Exact Mass282.05
IUPAC Name(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O/c1-7(19)2-3-8-4-5-9(11(13,14)15)6-10(8)12(16,17)18/h2-6H,1H3/b3-2-
InChIKeyQQEWWWOUTGUMKU-IHWYPQMZSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-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

[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate
CID 10568189
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482321
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
2-[[2,4-bis(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 86598831
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
1-[(E)-2-[2,4-bis[2,4-bis(trifluoromethyl)phenyl]-3-[(E)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]cyclobutyl]ethenyl]-2,4-bis(trifluoromethyl)benzene
CID 102210835

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one (CID 177494355) is (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one is CC(=O)/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is QQEWWWOUTGUMKU-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H8F6O/c1-7(19)2-3-8-4-5-9(11(13,14)15)6-10(8)12(16,17)18/h2-6H,1H3/b3-2-.
What are the key properties of (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one?
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 282.18 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 177494355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).