1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one

C11H8ClF3O — CID 146009782

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3O/c1-6(2)10(16)8-4-3-7(5-9(8)12)11(13,14)15/h3-5H,1H2,2H3
InChIKeyRQTIOJLEIZVNLQ-UHFFFAOYSA-N
MW248.63 g/mol
LogP4.12
Rot. Bonds2

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one

1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one (PubChem CID 146009782) has the molecular formula C11H8ClF3O and a molecular weight of 248.63 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
PubChem CID146009782
Molecular FormulaC11H8ClF3O
Molecular Weight248.63 g/mol
Exact Mass248.02
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3O/c1-6(2)10(16)8-4-3-7(5-9(8)12)11(13,14)15/h3-5H,1H2,2H3
InChIKeyRQTIOJLEIZVNLQ-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.63
LogP ≤ 54.12
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 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one (CID 146009782) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
The InChIKey is RQTIOJLEIZVNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O/c1-6(2)10(16)8-4-3-7(5-9(8)12)11(13,14)15/h3-5H,1H2,2H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one has a molecular weight of 248.63 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 146009782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).