4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one

C10H9F3O2 — CID 121415427

IUPAC4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one
SMILESO=c1cc(C(F)(F)F)c2c(o1)CCCC2
InChIInChI=1S/C10H9F3O2/c11-10(12,13)7-5-9(14)15-8-4-2-1-3-6(7)8/h5H,1-4H2
InChIKeyNCYMACFBYMIIHL-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.54
Rot. Bonds

About 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one

4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 121415427) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one
PubChem CID121415427
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one
SMILESO=c1cc(C(F)(F)F)c2c(o1)CCCC2
InChIInChI=1S/C10H9F3O2/c11-10(12,13)7-5-9(14)15-8-4-2-1-3-6(7)8/h5H,1-4H2
InChIKeyNCYMACFBYMIIHL-UHFFFAOYSA-N
XLogP2.54
TPSA30.21 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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one (CID 121415427) is 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one is O=c1cc(C(F)(F)F)c2c(o1)CCCC2.
What is the InChIKey of 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is NCYMACFBYMIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)7-5-9(14)15-8-4-2-1-3-6(7)8/h5H,1-4H2.
What are the key properties of 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one?
4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 218.17 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 121415427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).