(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one

C13H9Cl2F3N2O2 — CID 137279087

IUPAC(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
SMILESO=C(C(/N=N/c1ccc(Cl)c(Cl)c1)=C(/O)C(F)(F)F)C1CC1
InChIInChI=1S/C13H9Cl2F3N2O2/c14-8-4-3-7(5-9(8)15)19-20-10(11(21)6-1-2-6)12(22)13(16,17)18/h3-6,22H,1-2H2/b12-10-,20-19+
InChIKeyBGQNZDYVZUZHHM-GDALJVOYSA-N
MW353.13 g/mol
LogP5.39
Rot. Bonds4

About (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one

(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one (PubChem CID 137279087) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
PubChem CID137279087
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
SMILESO=C(C(/N=N/c1ccc(Cl)c(Cl)c1)=C(/O)C(F)(F)F)C1CC1
InChIInChI=1S/C13H9Cl2F3N2O2/c14-8-4-3-7(5-9(8)15)19-20-10(11(21)6-1-2-6)12(22)13(16,17)18/h3-6,22H,1-2H2/b12-10-,20-19+
InChIKeyBGQNZDYVZUZHHM-GDALJVOYSA-N
XLogP5.39
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.13
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one?
The IUPAC name of (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one (CID 137279087) is (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one.
What is the SMILES notation for (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one?
The canonical SMILES for (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one is O=C(C(/N=N/c1ccc(Cl)c(Cl)c1)=C(/O)C(F)(F)F)C1CC1.
What is the InChIKey of (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one?
The InChIKey is BGQNZDYVZUZHHM-GDALJVOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O2/c14-8-4-3-7(5-9(8)15)19-20-10(11(21)6-1-2-6)12(22)13(16,17)18/h3-6,22H,1-2H2/b12-10-,20-19+.
What are the key properties of (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one?
(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one has a molecular weight of 353.13 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one is sourced from PubChem (CID 137279087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).