(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one

C11H9F3O — CID 103090935

IUPAC(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H9F3O/c1-6(7(2)15)3-8-4-9(12)11(14)10(13)5-8/h3-5H,1-2H3/b6-3+
InChIKeyRMPJYWHROGUPFT-ZZXKWVIFSA-N
MW214.19 g/mol
LogP3.10
Rot. Bonds2

About (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one

(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one (PubChem CID 103090935) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
PubChem CID103090935
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H9F3O/c1-6(7(2)15)3-8-4-9(12)11(14)10(13)5-8/h3-5H,1-2H3/b6-3+
InChIKeyRMPJYWHROGUPFT-ZZXKWVIFSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090855
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186
4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
CID 103090905
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid
CID 67624228
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383
3-methyl-4-(3-methylphenyl)but-3-en-2-one
CID 67408279
5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene
CID 79335054
ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
CID 159932438
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
CID 6040789

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one (CID 103090935) is (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one is CC(=O)/C(C)=C/c1cc(F)c(F)c(F)c1.
What is the InChIKey of (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one?
The InChIKey is RMPJYWHROGUPFT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H9F3O/c1-6(7(2)15)3-8-4-9(12)11(14)10(13)5-8/h3-5H,1-2H3/b6-3+.
What are the key properties of (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one?
(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one has a molecular weight of 214.19 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one is sourced from PubChem (CID 103090935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).