3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one

C13H14F3NO3S — CID 173391244

IUPAC3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1c(F)c(F)cc(C(=O)C(=CN(C)C)S(C)(=O)=O)c1F
InChIInChI=1S/C13H14F3NO3S/c1-7-11(15)8(5-9(14)12(7)16)13(18)10(6-17(2)3)21(4,19)20/h5-6H,1-4H3
InChIKeyBKNDDDZZOFCBAR-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.04
Rot. Bonds4

About 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one

3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one (PubChem CID 173391244) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one
PubChem CID173391244
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1c(F)c(F)cc(C(=O)C(=CN(C)C)S(C)(=O)=O)c1F
InChIInChI=1S/C13H14F3NO3S/c1-7-11(15)8(5-9(14)12(7)16)13(18)10(6-17(2)3)21(4,19)20/h5-6H,1-4H3
InChIKeyBKNDDDZZOFCBAR-UHFFFAOYSA-N
XLogP2.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one (CID 173391244) is 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one is Cc1c(F)c(F)cc(C(=O)C(=CN(C)C)S(C)(=O)=O)c1F.
What is the InChIKey of 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one?
The InChIKey is BKNDDDZZOFCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-7-11(15)8(5-9(14)12(7)16)13(18)10(6-17(2)3)21(4,19)20/h5-6H,1-4H3.
What are the key properties of 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one?
3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one has a molecular weight of 321.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 173391244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).