6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one

C15H8BrF3O2 — CID 114674398

IUPAC6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cc(F)c(F)c(F)c2)Oc2ccc(Br)cc21
InChIInChI=1S/C15H8BrF3O2/c16-8-1-2-13-9(5-8)12(20)6-14(21-13)7-3-10(17)15(19)11(18)4-7/h1-5,14H,6H2
InChIKeyKLOKYDDQOZRIEK-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.57
Rot. Bonds1

About 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one

6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one (PubChem CID 114674398) has the molecular formula C15H8BrF3O2 and a molecular weight of 357.13 g/mol. Its IUPAC name is 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one
PubChem CID114674398
Molecular FormulaC15H8BrF3O2
Molecular Weight357.13 g/mol
Exact Mass355.97
IUPAC Name6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cc(F)c(F)c(F)c2)Oc2ccc(Br)cc21
InChIInChI=1S/C15H8BrF3O2/c16-8-1-2-13-9(5-8)12(20)6-14(21-13)7-3-10(17)15(19)11(18)4-7/h1-5,14H,6H2
InChIKeyKLOKYDDQOZRIEK-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 71059551
6-bromo-2-(3-chloro-5-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114674428
7-bromo-2-(3,4-difluorophenyl)-2,3-dihydrochromen-4-one
CID 114673233
6-bromo-2-(2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 58424087
6-bromo-2-(2,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 114674291
6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
CID 114674444
6-bromo-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674234
6-bromo-2-(3-iodophenyl)-2,3-dihydrochromen-4-one
CID 114283242
(2R)-6-bromo-2-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 40901085
6-bromo-2-(2-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 114674168
6-chloro-2-(3,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 106534728
6-chloro-2-(3-chloro-5-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672978

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one (CID 114674398) is 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one is O=C1CC(c2cc(F)c(F)c(F)c2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one?
The InChIKey is KLOKYDDQOZRIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3O2/c16-8-1-2-13-9(5-8)12(20)6-14(21-13)7-3-10(17)15(19)11(18)4-7/h1-5,14H,6H2.
What are the key properties of 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one?
6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one has a molecular weight of 357.13 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114674398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).