2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

C12H15BrFNO — CID 169224265

IUPAC2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNCCC1OCCc2c(Br)ccc(F)c21
InChIInChI=1S/C12H15BrFNO/c1-15-6-4-11-12-8(5-7-16-11)9(13)2-3-10(12)14/h2-3,11,15H,4-7H2,1H3
InChIKeyHFXKXZVCBPEZPN-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.81
Rot. Bonds3

About 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (PubChem CID 169224265) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
PubChem CID169224265
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNCCC1OCCc2c(Br)ccc(F)c21
InChIInChI=1S/C12H15BrFNO/c1-15-6-4-11-12-8(5-7-16-11)9(13)2-3-10(12)14/h2-3,11,15H,4-7H2,1H3
InChIKeyHFXKXZVCBPEZPN-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The IUPAC name of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (CID 169224265) is 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is CNCCC1OCCc2c(Br)ccc(F)c21.
What is the InChIKey of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The InChIKey is HFXKXZVCBPEZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-15-6-4-11-12-8(5-7-16-11)9(13)2-3-10(12)14/h2-3,11,15H,4-7H2,1H3.
What are the key properties of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine has a molecular weight of 288.16 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is sourced from PubChem (CID 169224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).