(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine

C9H9BrFNO — CID 79022059

IUPAC(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CCOc2c(Br)ccc(F)c21
InChIInChI=1S/C9H9BrFNO/c10-5-1-2-6(11)8-7(12)3-4-13-9(5)8/h1-2,7H,3-4,12H2/t7-/m0/s1
InChIKeyHQSMKUPHIIFVEQ-ZETCQYMHSA-N
MW246.08 g/mol
LogP2.37
Rot. Bonds

About (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine

(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine (PubChem CID 79022059) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine
PubChem CID79022059
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CCOc2c(Br)ccc(F)c21
InChIInChI=1S/C9H9BrFNO/c10-5-1-2-6(11)8-7(12)3-4-13-9(5)8/h1-2,7H,3-4,12H2/t7-/m0/s1
InChIKeyHQSMKUPHIIFVEQ-ZETCQYMHSA-N
XLogP2.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine (CID 79022059) is (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine is N[C@H]1CCOc2c(Br)ccc(F)c21.
What is the InChIKey of (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is HQSMKUPHIIFVEQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9BrFNO/c10-5-1-2-6(11)8-7(12)3-4-13-9(5)8/h1-2,7H,3-4,12H2/t7-/m0/s1.
What are the key properties of (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine?
(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 246.08 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 79022059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).