(E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one

C13H15BrFNO — CID 169258371

IUPAC(E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1F)NC(C)C
InChIInChI=1S/C13H15BrFNO/c1-8(2)16-9(3)6-13(17)11-5-4-10(14)7-12(11)15/h4-8,16H,1-3H3/b9-6+
InChIKeyMPPBWXYOUSVWHS-RMKNXTFCSA-N
MW300.17 g/mol
LogP3.67
Rot. Bonds4

About (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one

(E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one (PubChem CID 169258371) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
PubChem CID169258371
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name(E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1F)NC(C)C
InChIInChI=1S/C13H15BrFNO/c1-8(2)16-9(3)6-13(17)11-5-4-10(14)7-12(11)15/h4-8,16H,1-3H3/b9-6+
InChIKeyMPPBWXYOUSVWHS-RMKNXTFCSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one (CID 169258371) is (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1F)NC(C)C.
What is the InChIKey of (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
The InChIKey is MPPBWXYOUSVWHS-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-8(2)16-9(3)6-13(17)11-5-4-10(14)7-12(11)15/h4-8,16H,1-3H3/b9-6+.
What are the key properties of (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
(E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one has a molecular weight of 300.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-2-fluorophenyl)-3-(propan-2-ylamino)but-2-en-1-one is sourced from PubChem (CID 169258371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).