7-fluoro-2,3,4a,5-tetrahydrochromen-4-one

C9H9FO2 — CID 175963842

IUPAC7-fluoro-2,3,4a,5-tetrahydrochromen-4-one
SMILESO=C1CCOC2=CC(F)=CCC12
InChIInChI=1S/C9H9FO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1,5,7H,2-4H2
InChIKeyVEDFCNAQZBAPFQ-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.73
Rot. Bonds

About 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one

7-fluoro-2,3,4a,5-tetrahydrochromen-4-one (PubChem CID 175963842) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one.

Molecular Properties

Compound Name7-fluoro-2,3,4a,5-tetrahydrochromen-4-one
PubChem CID175963842
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name7-fluoro-2,3,4a,5-tetrahydrochromen-4-one
SMILESO=C1CCOC2=CC(F)=CCC12
InChIInChI=1S/C9H9FO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1,5,7H,2-4H2
InChIKeyVEDFCNAQZBAPFQ-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one?
The IUPAC name of 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one (CID 175963842) is 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one.
What is the SMILES notation for 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one?
The canonical SMILES for 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one is O=C1CCOC2=CC(F)=CCC12.
What is the InChIKey of 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one?
The InChIKey is VEDFCNAQZBAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1,5,7H,2-4H2.
What are the key properties of 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one?
7-fluoro-2,3,4a,5-tetrahydrochromen-4-one has a molecular weight of 168.17 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3,4a,5-tetrahydrochromen-4-one is sourced from PubChem (CID 175963842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).