3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol

C16H15BrFNO2 — CID 114711678

IUPAC3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol
SMILESCNC1CC(c2cc(O)cc(F)c2)Oc2cc(Br)ccc21
InChIInChI=1S/C16H15BrFNO2/c1-19-14-8-15(9-4-11(18)7-12(20)5-9)21-16-6-10(17)2-3-13(14)16/h2-7,14-15,19-20H,8H2,1H3
InChIKeyPRCAHAPKSYUXSY-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.08
Rot. Bonds2

About 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol

3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol (PubChem CID 114711678) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol
PubChem CID114711678
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol
SMILESCNC1CC(c2cc(O)cc(F)c2)Oc2cc(Br)ccc21
InChIInChI=1S/C16H15BrFNO2/c1-19-14-8-15(9-4-11(18)7-12(20)5-9)21-16-6-10(17)2-3-13(14)16/h2-7,14-15,19-20H,8H2,1H3
InChIKeyPRCAHAPKSYUXSY-UHFFFAOYSA-N
XLogP4.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol?
The IUPAC name of 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol (CID 114711678) is 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol.
What is the SMILES notation for 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol?
The canonical SMILES for 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol is CNC1CC(c2cc(O)cc(F)c2)Oc2cc(Br)ccc21.
What is the InChIKey of 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol?
The InChIKey is PRCAHAPKSYUXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-19-14-8-15(9-4-11(18)7-12(20)5-9)21-16-6-10(17)2-3-13(14)16/h2-7,14-15,19-20H,8H2,1H3.
What are the key properties of 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol?
3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol has a molecular weight of 352.20 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol is sourced from PubChem (CID 114711678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).