(Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

C12H12F3NO — CID 12734387

IUPAC(Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCN(C)/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-16(2)10(8-11(17)12(13,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-
InChIKeyOQLUZQCRCCQPER-NTMALXAHSA-N
MW243.23 g/mol
LogP2.72
Rot. Bonds3

About (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

(Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 12734387) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID12734387
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCN(C)/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-16(2)10(8-11(17)12(13,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-
InChIKeyOQLUZQCRCCQPER-NTMALXAHSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 12734387) is (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is CN(C)/C(=C\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is OQLUZQCRCCQPER-NTMALXAHSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-16(2)10(8-11(17)12(13,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-.
What are the key properties of (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 12734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).