4-phenyl-3-(trifluoromethyl)isochromen-1-one

C16H9F3O2 — CID 162572889

IUPAC4-phenyl-3-(trifluoromethyl)isochromen-1-one
SMILESO=c1oc(C(F)(F)F)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C16H9F3O2/c17-16(18,19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(20)21-14/h1-9H
InChIKeyFREXXGWCAQKFNB-UHFFFAOYSA-N
MW290.24 g/mol
LogP4.48
Rot. Bonds1

About 4-phenyl-3-(trifluoromethyl)isochromen-1-one

4-phenyl-3-(trifluoromethyl)isochromen-1-one (PubChem CID 162572889) has the molecular formula C16H9F3O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-phenyl-3-(trifluoromethyl)isochromen-1-one.

Molecular Properties

Compound Name4-phenyl-3-(trifluoromethyl)isochromen-1-one
PubChem CID162572889
Molecular FormulaC16H9F3O2
Molecular Weight290.24 g/mol
Exact Mass290.06
IUPAC Name4-phenyl-3-(trifluoromethyl)isochromen-1-one
SMILESO=c1oc(C(F)(F)F)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C16H9F3O2/c17-16(18,19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(20)21-14/h1-9H
InChIKeyFREXXGWCAQKFNB-UHFFFAOYSA-N
XLogP4.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(trifluoromethyl)isochromen-1-one?
The IUPAC name of 4-phenyl-3-(trifluoromethyl)isochromen-1-one (CID 162572889) is 4-phenyl-3-(trifluoromethyl)isochromen-1-one.
What is the SMILES notation for 4-phenyl-3-(trifluoromethyl)isochromen-1-one?
The canonical SMILES for 4-phenyl-3-(trifluoromethyl)isochromen-1-one is O=c1oc(C(F)(F)F)c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 4-phenyl-3-(trifluoromethyl)isochromen-1-one?
The InChIKey is FREXXGWCAQKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2/c17-16(18,19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(20)21-14/h1-9H.
What are the key properties of 4-phenyl-3-(trifluoromethyl)isochromen-1-one?
4-phenyl-3-(trifluoromethyl)isochromen-1-one has a molecular weight of 290.24 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(trifluoromethyl)isochromen-1-one is sourced from PubChem (CID 162572889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).