methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate

C13H14BrFO3 — CID 67080243

IUPACmethyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate
SMILESCOC(=O)C1CC(C)(C)Oc2cc(F)c(Br)cc21
InChIInChI=1S/C13H14BrFO3/c1-13(2)6-8(12(16)17-3)7-4-9(14)10(15)5-11(7)18-13/h4-5,8H,6H2,1-3H3
InChIKeyYLVBLJWEBGICQI-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.41
Rot. Bonds1

About methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate

methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate (PubChem CID 67080243) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate
PubChem CID67080243
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Namemethyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate
SMILESCOC(=O)C1CC(C)(C)Oc2cc(F)c(Br)cc21
InChIInChI=1S/C13H14BrFO3/c1-13(2)6-8(12(16)17-3)7-4-9(14)10(15)5-11(7)18-13/h4-5,8H,6H2,1-3H3
InChIKeyYLVBLJWEBGICQI-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
The IUPAC name of methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate (CID 67080243) is methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
The canonical SMILES for methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate is COC(=O)C1CC(C)(C)Oc2cc(F)c(Br)cc21.
What is the InChIKey of methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
The InChIKey is YLVBLJWEBGICQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-13(2)6-8(12(16)17-3)7-4-9(14)10(15)5-11(7)18-13/h4-5,8H,6H2,1-3H3.
What are the key properties of methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate has a molecular weight of 317.15 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromene-4-carboxylate is sourced from PubChem (CID 67080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).