(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one

C12H11F3O — CID 103447577

IUPAC(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3O/c1-3-7(4-2)12(16)8-5-6-9(13)11(15)10(8)14/h3,5-6H,4H2,1-2H3/b7-3-
InChIKeyRTBQANHFDYKCLL-CLTKARDFSA-N
MW228.21 g/mol
LogP3.64
Rot. Bonds3

About (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one

(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one (PubChem CID 103447577) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
PubChem CID103447577
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3O/c1-3-7(4-2)12(16)8-5-6-9(13)11(15)10(8)14/h3,5-6H,4H2,1-2H3/b7-3-
InChIKeyRTBQANHFDYKCLL-CLTKARDFSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.64
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

(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
CID 106941899
N-(2-amino-2-oxoethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 82086017
N,2,3,4-tetrafluorobenzamide
CID 91055455
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
CID 114978534
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
2,3,4-trifluoro-N-(2-methylprop-2-enyl)benzamide
CID 91723454
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
methyl 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 531421

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one (CID 103447577) is (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one is C/C=C(/CC)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one?
The InChIKey is RTBQANHFDYKCLL-CLTKARDFSA-N. The full InChI is InChI=1S/C12H11F3O/c1-3-7(4-2)12(16)8-5-6-9(13)11(15)10(8)14/h3,5-6H,4H2,1-2H3/b7-3-.
What are the key properties of (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one?
(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one has a molecular weight of 228.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one is sourced from PubChem (CID 103447577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).