2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol

C13H19FO2 — CID 146299855

IUPAC2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol
SMILESCCC1(CC)CC(O)C2=CC(F)CC=C2O1
InChIInChI=1S/C13H19FO2/c1-3-13(4-2)8-11(15)10-7-9(14)5-6-12(10)16-13/h6-7,9,11,15H,3-5,8H2,1-2H3
InChIKeyKGMBNNYIAFLIFM-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.88
Rot. Bonds2

About 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol

2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol (PubChem CID 146299855) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol.

Molecular Properties

Compound Name2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol
PubChem CID146299855
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol
SMILESCCC1(CC)CC(O)C2=CC(F)CC=C2O1
InChIInChI=1S/C13H19FO2/c1-3-13(4-2)8-11(15)10-7-9(14)5-6-12(10)16-13/h6-7,9,11,15H,3-5,8H2,1-2H3
InChIKeyKGMBNNYIAFLIFM-UHFFFAOYSA-N
XLogP2.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol?
The IUPAC name of 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol (CID 146299855) is 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol.
What is the SMILES notation for 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol?
The canonical SMILES for 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol is CCC1(CC)CC(O)C2=CC(F)CC=C2O1.
What is the InChIKey of 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol?
The InChIKey is KGMBNNYIAFLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-3-13(4-2)8-11(15)10-7-9(14)5-6-12(10)16-13/h6-7,9,11,15H,3-5,8H2,1-2H3.
What are the key properties of 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol?
2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol has a molecular weight of 226.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol is sourced from PubChem (CID 146299855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).