4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one

C13H10F6O — CID 103090905

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
SMILESCC(=O)C(C)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O/c1-7(8(2)20)3-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h3-6H,1-2H3
InChIKeyBRBUIVVRKBYJDA-UHFFFAOYSA-N
MW296.21 g/mol
LogP4.72
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one

4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one (PubChem CID 103090905) has the molecular formula C13H10F6O and a molecular weight of 296.21 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
PubChem CID103090905
Molecular FormulaC13H10F6O
Molecular Weight296.21 g/mol
Exact Mass296.06
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
SMILESCC(=O)C(C)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O/c1-7(8(2)20)3-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h3-6H,1-2H3
InChIKeyBRBUIVVRKBYJDA-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one (CID 103090905) is 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one is CC(=O)C(C)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one?
The InChIKey is BRBUIVVRKBYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O/c1-7(8(2)20)3-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h3-6H,1-2H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one?
4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one has a molecular weight of 296.21 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 103090905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).