1-[4-(trifluoromethyl)phenyl]but-3-en-1-one

C11H9F3O — CID 10488800

IUPAC1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
SMILESC=CCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14/h2,4-7H,1,3H2
InChIKeyNLMZZNBZQLKGNQ-UHFFFAOYSA-N
MW214.19 g/mol
LogP3.46
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one

1-[4-(trifluoromethyl)phenyl]but-3-en-1-one (PubChem CID 10488800) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
PubChem CID10488800
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
SMILESC=CCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14/h2,4-7H,1,3H2
InChIKeyNLMZZNBZQLKGNQ-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
CID 175394574
CID 175394574
1-[4-(2-bromoethyl)phenyl]but-3-en-1-one
CID 166519644
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one (CID 10488800) is 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one is C=CCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one?
The InChIKey is NLMZZNBZQLKGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14/h2,4-7H,1,3H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one?
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one has a molecular weight of 214.19 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]but-3-en-1-one is sourced from PubChem (CID 10488800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).