(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione

C17H10BrF3O2 — CID 126363906

IUPAC(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrF3O2/c18-13-8-6-12(7-9-13)15(22)14(16(23)17(19,20)21)10-11-4-2-1-3-5-11/h1-10H/b14-10-
InChIKeyMDTHXFCZWQUWQH-UVTDQMKNSA-N
MW383.16 g/mol
LogP4.85
Rot. Bonds4

About (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione

(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 126363906) has the molecular formula C17H10BrF3O2 and a molecular weight of 383.16 g/mol. Its IUPAC name is (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID126363906
Molecular FormulaC17H10BrF3O2
Molecular Weight383.16 g/mol
Exact Mass381.98
IUPAC Name(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrF3O2/c18-13-8-6-12(7-9-13)15(22)14(16(23)17(19,20)21)10-11-4-2-1-3-5-11/h1-10H/b14-10-
InChIKeyMDTHXFCZWQUWQH-UVTDQMKNSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 54.85
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'}

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Related Compounds

(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
1-bromo-4-(1-fluoro-2-phenylethenyl)benzene
CID 154707764
2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 71421957
(2E,4Z)-4-bromo-1-(4-bromophenyl)-5-phenylpenta-2,4-dien-1-one
CID 2046768
(Z)-1-(4-hydroxyphenyl)-3-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229426
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
3-(4-bromophenyl)-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-one
CID 69433515
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 122402631
[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
CID 11228064

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (CID 126363906) is (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione is O=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is MDTHXFCZWQUWQH-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H10BrF3O2/c18-13-8-6-12(7-9-13)15(22)14(16(23)17(19,20)21)10-11-4-2-1-3-5-11/h1-10H/b14-10-.
What are the key properties of (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 383.16 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 126363906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).