(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

C15H13BrF4O2 — CID 70136608

IUPAC(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(F)c(Br)c1)C(=O)C(F)(F)F
InChIInChI=1S/C15H13BrF4O2/c1-14(2,3)12(21)9(13(22)15(18,19)20)6-8-4-5-11(17)10(16)7-8/h4-7H,1-3H3/b9-6-
InChIKeyAKWNSUUAKPYXCW-TWGQIWQCSA-N
MW381.16 g/mol
LogP4.72
Rot. Bonds3

About (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione (PubChem CID 70136608) has the molecular formula C15H13BrF4O2 and a molecular weight of 381.16 g/mol. Its IUPAC name is (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
PubChem CID70136608
Molecular FormulaC15H13BrF4O2
Molecular Weight381.16 g/mol
Exact Mass380.00
IUPAC Name(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(F)c(Br)c1)C(=O)C(F)(F)F
InChIInChI=1S/C15H13BrF4O2/c1-14(2,3)12(21)9(13(22)15(18,19)20)6-8-4-5-11(17)10(16)7-8/h4-7H,1-3H3/b9-6-
InChIKeyAKWNSUUAKPYXCW-TWGQIWQCSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.16
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione with MolForge

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Related Compounds

tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
3-(3-bromo-4-fluorophenyl)-2-methylprop-2-en-1-ol
CID 79334676
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497
3-(3-bromo-4-fluorophenyl)-2-methylprop-2-en-1-amine
CID 79330405
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736
(E)-3-(3-bromo-4-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 119087183
(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090855
methyl N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]carbamate
CID 6174064
N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
CID 4625442
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
1-bromo-2-(3-bromo-4-fluorophenyl)-1,1-difluoropropan-2-ol
CID 107140564

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
The IUPAC name of (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione (CID 70136608) is (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione.
What is the SMILES notation for (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
The canonical SMILES for (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione is CC(C)(C)C(=O)/C(=C/c1ccc(F)c(Br)c1)C(=O)C(F)(F)F.
What is the InChIKey of (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
The InChIKey is AKWNSUUAKPYXCW-TWGQIWQCSA-N. The full InChI is InChI=1S/C15H13BrF4O2/c1-14(2,3)12(21)9(13(22)15(18,19)20)6-8-4-5-11(17)10(16)7-8/h4-7H,1-3H3/b9-6-.
What are the key properties of (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione has a molecular weight of 381.16 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione is sourced from PubChem (CID 70136608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).