1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one

C17H13F3O2 — CID 67503108

IUPAC1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
SMILESCc1ccc(-c2ccc(C(O)=CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(21)10-16(22)17(18,19)20/h2-10,21H,1H3
InChIKeyWHSORVWQKLBMRA-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.69
Rot. Bonds3

About 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one

1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one (PubChem CID 67503108) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
PubChem CID67503108
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
SMILESCc1ccc(-c2ccc(C(O)=CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(21)10-16(22)17(18,19)20/h2-10,21H,1H3
InChIKeyWHSORVWQKLBMRA-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 46784552
4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
CID 884327
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
CID 140597254
(Z)-4-hydroxy-4-(4-phenylphenyl)but-3-en-2-one
CID 15800409
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
CID 7147433
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one (CID 67503108) is 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one is Cc1ccc(-c2ccc(C(O)=CC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one?
The InChIKey is WHSORVWQKLBMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(21)10-16(22)17(18,19)20/h2-10,21H,1H3.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one has a molecular weight of 306.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 67503108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).