6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C16H8BrF3O2 — CID 71741264

IUPAC6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H8BrF3O2/c17-11-5-6-14-12(7-11)13(21)8-15(22-14)9-1-3-10(4-2-9)16(18,19)20/h1-8H
InChIKeyKDCUFUJQERVBSJ-UHFFFAOYSA-N
MW369.14 g/mol
LogP5.24
Rot. Bonds1

About 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one

6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 71741264) has the molecular formula C16H8BrF3O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID71741264
Molecular FormulaC16H8BrF3O2
Molecular Weight369.14 g/mol
Exact Mass367.97
IUPAC Name6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H8BrF3O2/c17-11-5-6-14-12(7-11)13(21)8-15(22-14)9-1-3-10(4-2-9)16(18,19)20/h1-8H
InChIKeyKDCUFUJQERVBSJ-UHFFFAOYSA-N
XLogP5.24
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.14
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
CID 984016
6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992880
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479
4,9,14-tris[4-(trifluoromethyl)phenyl]-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 139258305
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxochromene-2-carboxamide
CID 35181492
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
6-chloro-2-(4-chlorophenyl)chromen-4-one
CID 688871
7-bromo-2-(4-tert-butylphenyl)benzo[e][1]benzofuran
CID 132507585
6-bromo-2-(2-iodophenyl)chromen-4-one
CID 86249786
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803042
6-bromo-2-(chloromethyl)chromen-4-one
CID 126484643
6-bromo-2-(2-hydroxypropan-2-yl)chromen-4-one
CID 134910802

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 71741264) is 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one is O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is KDCUFUJQERVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3O2/c17-11-5-6-14-12(7-11)13(21)8-15(22-14)9-1-3-10(4-2-9)16(18,19)20/h1-8H.
What are the key properties of 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 369.14 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 71741264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).