7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one

C10H3BrClF3O2 — CID 73437994

IUPAC7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(Br)c(Cl)cc2cc1C(F)(F)F
InChIInChI=1S/C10H3BrClF3O2/c11-6-3-8-4(2-7(6)12)1-5(9(16)17-8)10(13,14)15/h1-3H
InChIKeyHLAQPVHIJXMBGA-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.23
Rot. Bonds

About 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one

7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one (PubChem CID 73437994) has the molecular formula C10H3BrClF3O2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one
PubChem CID73437994
Molecular FormulaC10H3BrClF3O2
Molecular Weight327.48 g/mol
Exact Mass325.90
IUPAC Name7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(Br)c(Cl)cc2cc1C(F)(F)F
InChIInChI=1S/C10H3BrClF3O2/c11-6-3-8-4(2-7(6)12)1-5(9(16)17-8)10(13,14)15/h1-3H
InChIKeyHLAQPVHIJXMBGA-UHFFFAOYSA-N
XLogP4.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.23
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-6-chloro-3-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one (CID 73437994) is 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one is O=c1oc2cc(Br)c(Cl)cc2cc1C(F)(F)F.
What is the InChIKey of 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one?
The InChIKey is HLAQPVHIJXMBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrClF3O2/c11-6-3-8-4(2-7(6)12)1-5(9(16)17-8)10(13,14)15/h1-3H.
What are the key properties of 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one?
7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one has a molecular weight of 327.48 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 73437994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).