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

C16H15BrFNO2 — CID 107694192

IUPAC4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol
SMILESCNC1CC(c2ccc(O)c(F)c2)Oc2cc(Br)ccc21
InChIInChI=1S/C16H15BrFNO2/c1-19-13-8-15(9-2-5-14(20)12(18)6-9)21-16-7-10(17)3-4-11(13)16/h2-7,13,15,19-20H,8H2,1H3
InChIKeyJJUYCYTZBLADCQ-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.08
Rot. Bonds2

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

4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol (PubChem CID 107694192) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol
PubChem CID107694192
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol
SMILESCNC1CC(c2ccc(O)c(F)c2)Oc2cc(Br)ccc21
InChIInChI=1S/C16H15BrFNO2/c1-19-13-8-15(9-2-5-14(20)12(18)6-9)21-16-7-10(17)3-4-11(13)16/h2-7,13,15,19-20H,8H2,1H3
InChIKeyJJUYCYTZBLADCQ-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 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol?
The IUPAC name of 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol (CID 107694192) is 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol.
What is the SMILES notation for 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol?
The canonical SMILES for 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol is CNC1CC(c2ccc(O)c(F)c2)Oc2cc(Br)ccc21.
What is the InChIKey of 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol?
The InChIKey is JJUYCYTZBLADCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-19-13-8-15(9-2-5-14(20)12(18)6-9)21-16-7-10(17)3-4-11(13)16/h2-7,13,15,19-20H,8H2,1H3.
What are the key properties of 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol?
4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-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 4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol is sourced from PubChem (CID 107694192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).