3-chloro-4-(trifluoromethyl)chromen-2-one

C10H4ClF3O2 — CID 162534474

IUPAC3-chloro-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(C(F)(F)F)c1Cl
InChIInChI=1S/C10H4ClF3O2/c11-8-7(10(12,13)14)5-3-1-2-4-6(5)16-9(8)15/h1-4H
InChIKeyKKOGMPITLVOKJJ-UHFFFAOYSA-N
MW248.59 g/mol
LogP3.47
Rot. Bonds

About 3-chloro-4-(trifluoromethyl)chromen-2-one

3-chloro-4-(trifluoromethyl)chromen-2-one (PubChem CID 162534474) has the molecular formula C10H4ClF3O2 and a molecular weight of 248.59 g/mol. Its IUPAC name is 3-chloro-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-chloro-4-(trifluoromethyl)chromen-2-one
PubChem CID162534474
Molecular FormulaC10H4ClF3O2
Molecular Weight248.59 g/mol
Exact Mass247.99
IUPAC Name3-chloro-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(C(F)(F)F)c1Cl
InChIInChI=1S/C10H4ClF3O2/c11-8-7(10(12,13)14)5-3-1-2-4-6(5)16-9(8)15/h1-4H
InChIKeyKKOGMPITLVOKJJ-UHFFFAOYSA-N
XLogP3.47
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.59
LogP ≤ 53.47
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 3-chloro-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 3-chloro-4-(trifluoromethyl)chromen-2-one (CID 162534474) is 3-chloro-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 3-chloro-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 3-chloro-4-(trifluoromethyl)chromen-2-one is O=c1oc2ccccc2c(C(F)(F)F)c1Cl.
What is the InChIKey of 3-chloro-4-(trifluoromethyl)chromen-2-one?
The InChIKey is KKOGMPITLVOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3O2/c11-8-7(10(12,13)14)5-3-1-2-4-6(5)16-9(8)15/h1-4H.
What are the key properties of 3-chloro-4-(trifluoromethyl)chromen-2-one?
3-chloro-4-(trifluoromethyl)chromen-2-one has a molecular weight of 248.59 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 162534474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).