1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one

C17H21BrF3NO — CID 68515894

IUPAC1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one
SMILESCc1cc(C(=O)C=C(N(C(C)C)C(C)C)C(F)(F)F)ccc1Br
InChIInChI=1S/C17H21BrF3NO/c1-10(2)22(11(3)4)16(17(19,20)21)9-15(23)13-6-7-14(18)12(5)8-13/h6-11H,1-5H3
InChIKeyHLEZWMIMPTUQBD-UHFFFAOYSA-N
MW392.26 g/mol
LogP5.51
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one

1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 68515894) has the molecular formula C17H21BrF3NO and a molecular weight of 392.26 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one
PubChem CID68515894
Molecular FormulaC17H21BrF3NO
Molecular Weight392.26 g/mol
Exact Mass391.08
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one
SMILESCc1cc(C(=O)C=C(N(C(C)C)C(C)C)C(F)(F)F)ccc1Br
InChIInChI=1S/C17H21BrF3NO/c1-10(2)22(11(3)4)16(17(19,20)21)9-15(23)13-6-7-14(18)12(5)8-13/h6-11H,1-5H3
InChIKeyHLEZWMIMPTUQBD-UHFFFAOYSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.51
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 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one (CID 68515894) is 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one is Cc1cc(C(=O)C=C(N(C(C)C)C(C)C)C(F)(F)F)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is HLEZWMIMPTUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO/c1-10(2)22(11(3)4)16(17(19,20)21)9-15(23)13-6-7-14(18)12(5)8-13/h6-11H,1-5H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one?
1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 392.26 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 68515894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).