3-(trifluoromethyl)-3,4-dihydrochromen-2-one

C10H7F3O2 — CID 42644042

IUPAC3-(trifluoromethyl)-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2CC1C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-4,7H,5H2
InChIKeyUQRJSFCIBNFAMM-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.33
Rot. Bonds

About 3-(trifluoromethyl)-3,4-dihydrochromen-2-one

3-(trifluoromethyl)-3,4-dihydrochromen-2-one (PubChem CID 42644042) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-3,4-dihydrochromen-2-one
PubChem CID42644042
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name3-(trifluoromethyl)-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2CC1C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-4,7H,5H2
InChIKeyUQRJSFCIBNFAMM-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(trifluoromethyl)-3,4-dihydrochromen-2-one (CID 42644042) is 3-(trifluoromethyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(trifluoromethyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(trifluoromethyl)-3,4-dihydrochromen-2-one is O=C1Oc2ccccc2CC1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-3,4-dihydrochromen-2-one?
The InChIKey is UQRJSFCIBNFAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-4,7H,5H2.
What are the key properties of 3-(trifluoromethyl)-3,4-dihydrochromen-2-one?
3-(trifluoromethyl)-3,4-dihydrochromen-2-one has a molecular weight of 216.16 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 42644042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).