1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol

C12H15BrFNO2 — CID 146634290

IUPAC1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol
SMILESCCOC(N)C1(O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C12H15BrFNO2/c1-2-17-11(15)12(16)6-5-7-8(12)3-4-9(13)10(7)14/h3-4,11,16H,2,5-6,15H2,1H3
InChIKeyDCCLGGFFKRYANR-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.04
Rot. Bonds3

About 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol

1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol (PubChem CID 146634290) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol
PubChem CID146634290
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol
SMILESCCOC(N)C1(O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C12H15BrFNO2/c1-2-17-11(15)12(16)6-5-7-8(12)3-4-9(13)10(7)14/h3-4,11,16H,2,5-6,15H2,1H3
InChIKeyDCCLGGFFKRYANR-UHFFFAOYSA-N
XLogP2.04
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol?
The IUPAC name of 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol (CID 146634290) is 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol.
What is the SMILES notation for 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol?
The canonical SMILES for 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol is CCOC(N)C1(O)CCc2c1ccc(Br)c2F.
What is the InChIKey of 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol?
The InChIKey is DCCLGGFFKRYANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-2-17-11(15)12(16)6-5-7-8(12)3-4-9(13)10(7)14/h3-4,11,16H,2,5-6,15H2,1H3.
What are the key properties of 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol?
1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol has a molecular weight of 304.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(ethoxy)methyl]-5-bromo-4-fluoro-2,3-dihydroinden-1-ol is sourced from PubChem (CID 146634290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).