2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one

C10H9F3O2 — CID 141194497

IUPAC2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one
SMILESO=C1C=C2CCC(C(F)(F)F)OC2=CC1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)9-4-1-6-5-7(14)2-3-8(6)15-9/h3,5,9H,1-2,4H2
InChIKeyZQVXKVUWCXKXLT-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.51
Rot. Bonds

About 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one

2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one (PubChem CID 141194497) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one
PubChem CID141194497
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one
SMILESO=C1C=C2CCC(C(F)(F)F)OC2=CC1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)9-4-1-6-5-7(14)2-3-8(6)15-9/h3,5,9H,1-2,4H2
InChIKeyZQVXKVUWCXKXLT-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one?
The IUPAC name of 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one (CID 141194497) is 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one.
What is the SMILES notation for 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one?
The canonical SMILES for 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one is O=C1C=C2CCC(C(F)(F)F)OC2=CC1.
What is the InChIKey of 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one?
The InChIKey is ZQVXKVUWCXKXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)9-4-1-6-5-7(14)2-3-8(6)15-9/h3,5,9H,1-2,4H2.
What are the key properties of 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one?
2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one has a molecular weight of 218.17 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2,3,4,7-tetrahydrochromen-6-one is sourced from PubChem (CID 141194497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).