(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one

C17H11BrF4O2 — CID 19551037

IUPAC(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OC(F)(F)C(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C17H11BrF4O2/c18-13-5-2-4-12(10-13)15(23)8-7-11-3-1-6-14(9-11)24-17(21,22)16(19)20/h1-10,16H/b8-7+
InChIKeyXAIXKVDKZSNNPX-BQYQJAHWSA-N
MW403.17 g/mol
LogP5.58
Rot. Bonds6

About (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one (PubChem CID 19551037) has the molecular formula C17H11BrF4O2 and a molecular weight of 403.17 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
PubChem CID19551037
Molecular FormulaC17H11BrF4O2
Molecular Weight403.17 g/mol
Exact Mass401.99
IUPAC Name(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OC(F)(F)C(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C17H11BrF4O2/c18-13-5-2-4-12(10-13)15(23)8-7-11-3-1-6-14(9-11)24-17(21,22)16(19)20/h1-10,16H/b8-7+
InChIKeyXAIXKVDKZSNNPX-BQYQJAHWSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.17
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19559338
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19556754
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19543542
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one (CID 19551037) is (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(OC(F)(F)C(F)F)c1)c1cccc(Br)c1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The InChIKey is XAIXKVDKZSNNPX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H11BrF4O2/c18-13-5-2-4-12(10-13)15(23)8-7-11-3-1-6-14(9-11)24-17(21,22)16(19)20/h1-10,16H/b8-7+.
What are the key properties of (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one has a molecular weight of 403.17 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19551037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).