(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one

C16H10BrF2IO — CID 132822012

IUPAC(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one
SMILESO=C(c1ccc(Br)cc1)C(F)(F)/C=C(/I)c1ccccc1
InChIInChI=1S/C16H10BrF2IO/c17-13-8-6-12(7-9-13)15(21)16(18,19)10-14(20)11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKeyAZDBEEWRKYTCIF-GXDHUFHOSA-N
MW463.06 g/mol
LogP5.74
Rot. Bonds4

About (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one

(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one (PubChem CID 132822012) has the molecular formula C16H10BrF2IO and a molecular weight of 463.06 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one
PubChem CID132822012
Molecular FormulaC16H10BrF2IO
Molecular Weight463.06 g/mol
Exact Mass461.89
IUPAC Name(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one
SMILESO=C(c1ccc(Br)cc1)C(F)(F)/C=C(/I)c1ccccc1
InChIInChI=1S/C16H10BrF2IO/c17-13-8-6-12(7-9-13)15(21)16(18,19)10-14(20)11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKeyAZDBEEWRKYTCIF-GXDHUFHOSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.06
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 71421957
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
1-bromo-4-[(E)-2-bromo-1-phenylethenyl]benzene
CID 44719904
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
CID 135044201
[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate
CID 171784635
4-bromobenzoic acid;copper
CID 67824318
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
CID 155774784
3-[(4-bromophenyl)-difluoromethyl]benzoic acid
CID 116839938
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 126363906

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one (CID 132822012) is (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one is O=C(c1ccc(Br)cc1)C(F)(F)/C=C(/I)c1ccccc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one?
The InChIKey is AZDBEEWRKYTCIF-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H10BrF2IO/c17-13-8-6-12(7-9-13)15(21)16(18,19)10-14(20)11-4-2-1-3-5-11/h1-10H/b14-10+.
What are the key properties of (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one?
(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one has a molecular weight of 463.06 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one is sourced from PubChem (CID 132822012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).