3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one

C17H18F4N2O — CID 69023492

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CCN1CCN(C(=O)C=Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F4N2O/c1-2-7-22-8-10-23(11-9-22)16(24)6-4-13-3-5-15(18)14(12-13)17(19,20)21/h2-6,12H,1,7-11H2
InChIKeyRKUWAFVXMRXJLX-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.19
Rot. Bonds4

About 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69023492) has the molecular formula C17H18F4N2O and a molecular weight of 342.34 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69023492
Molecular FormulaC17H18F4N2O
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CCN1CCN(C(=O)C=Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F4N2O/c1-2-7-22-8-10-23(11-9-22)16(24)6-4-13-3-5-15(18)14(12-13)17(19,20)21/h2-6,12H,1,7-11H2
InChIKeyRKUWAFVXMRXJLX-UHFFFAOYSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 57478964
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
2-(2-fluorophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468034
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one (CID 69023492) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one is C=CCN1CCN(C(=O)C=Cc2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is RKUWAFVXMRXJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O/c1-2-7-22-8-10-23(11-9-22)16(24)6-4-13-3-5-15(18)14(12-13)17(19,20)21/h2-6,12H,1,7-11H2.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 342.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69023492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).