7-bromo-3-(trifluoromethyl)chromen-2-one

C10H4BrF3O2 — CID 132502595

IUPAC7-bromo-3-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(Br)ccc2cc1C(F)(F)F
InChIInChI=1S/C10H4BrF3O2/c11-6-2-1-5-3-7(10(12,13)14)9(15)16-8(5)4-6/h1-4H
InChIKeyMWVNQESZNGNPFC-UHFFFAOYSA-N
MW293.04 g/mol
LogP3.57
Rot. Bonds

About 7-bromo-3-(trifluoromethyl)chromen-2-one

7-bromo-3-(trifluoromethyl)chromen-2-one (PubChem CID 132502595) has the molecular formula C10H4BrF3O2 and a molecular weight of 293.04 g/mol. Its IUPAC name is 7-bromo-3-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-bromo-3-(trifluoromethyl)chromen-2-one
PubChem CID132502595
Molecular FormulaC10H4BrF3O2
Molecular Weight293.04 g/mol
Exact Mass291.93
IUPAC Name7-bromo-3-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(Br)ccc2cc1C(F)(F)F
InChIInChI=1S/C10H4BrF3O2/c11-6-2-1-5-3-7(10(12,13)14)9(15)16-8(5)4-6/h1-4H
InChIKeyMWVNQESZNGNPFC-UHFFFAOYSA-N
XLogP3.57
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.04
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-bromo-3-(trifluoromethyl)chromen-2-one (CID 132502595) is 7-bromo-3-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-bromo-3-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-bromo-3-(trifluoromethyl)chromen-2-one is O=c1oc2cc(Br)ccc2cc1C(F)(F)F.
What is the InChIKey of 7-bromo-3-(trifluoromethyl)chromen-2-one?
The InChIKey is MWVNQESZNGNPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3O2/c11-6-2-1-5-3-7(10(12,13)14)9(15)16-8(5)4-6/h1-4H.
What are the key properties of 7-bromo-3-(trifluoromethyl)chromen-2-one?
7-bromo-3-(trifluoromethyl)chromen-2-one has a molecular weight of 293.04 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 132502595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).