3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one

C17H11Cl2F3O — CID 68519172

IUPAC3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H11Cl2F3O/c1-10-2-4-11(5-3-10)16(23)9-15(17(20,21)22)12-6-13(18)8-14(19)7-12/h2-9H,1H3
InChIKeyFYNLTDYIIKCDNZ-UHFFFAOYSA-N
MW359.17 g/mol
LogP6.13
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 68519172) has the molecular formula C17H11Cl2F3O and a molecular weight of 359.17 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
PubChem CID68519172
Molecular FormulaC17H11Cl2F3O
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H11Cl2F3O/c1-10-2-4-11(5-3-10)16(23)9-15(17(20,21)22)12-6-13(18)8-14(19)7-12/h2-9H,1H3
InChIKeyFYNLTDYIIKCDNZ-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.17
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
CID 167454649
(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
CID 71042648
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123881356
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide
CID 140660435

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (CID 68519172) is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one is Cc1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is FYNLTDYIIKCDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3O/c1-10-2-4-11(5-3-10)16(23)9-15(17(20,21)22)12-6-13(18)8-14(19)7-12/h2-9H,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 359.17 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 68519172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).