(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate

C13H15FO3 — CID 174747498

IUPAC(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
SMILESCC(=O)OC1CC(C)(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H15FO3/c1-8(15)16-12-7-13(2,3)17-11-5-4-9(14)6-10(11)12/h4-6,12H,7H2,1-3H3
InChIKeyGNYANLKFUIEDKJ-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.99
Rot. Bonds1

About (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate

(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate (PubChem CID 174747498) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate.

Molecular Properties

Compound Name(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
PubChem CID174747498
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
SMILESCC(=O)OC1CC(C)(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H15FO3/c1-8(15)16-12-7-13(2,3)17-11-5-4-9(14)6-10(11)12/h4-6,12H,7H2,1-3H3
InChIKeyGNYANLKFUIEDKJ-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate?
The IUPAC name of (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate (CID 174747498) is (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate.
What is the SMILES notation for (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate?
The canonical SMILES for (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate is CC(=O)OC1CC(C)(C)Oc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate?
The InChIKey is GNYANLKFUIEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-8(15)16-12-7-13(2,3)17-11-5-4-9(14)6-10(11)12/h4-6,12H,7H2,1-3H3.
What are the key properties of (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate?
(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate has a molecular weight of 238.26 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate is sourced from PubChem (CID 174747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).