2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine

C15H18BrFN2 — CID 90677417

IUPAC2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
SMILESC=C1CCC[C@@H]2Nc3c(F)cc(Br)cc3[C@]12CCN
InChIInChI=1S/C15H18BrFN2/c1-9-3-2-4-13-15(9,5-6-18)11-7-10(16)8-12(17)14(11)19-13/h7-8,13,19H,1-6,18H2/t13-,15-/m0/s1
InChIKeyPLBPOFOUXRLMDA-ZFWWWQNUSA-N
MW325.23 g/mol
LogP3.71
Rot. Bonds2

About 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine

2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine (PubChem CID 90677417) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine.

Molecular Properties

Compound Name2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
PubChem CID90677417
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
SMILESC=C1CCC[C@@H]2Nc3c(F)cc(Br)cc3[C@]12CCN
InChIInChI=1S/C15H18BrFN2/c1-9-3-2-4-13-15(9,5-6-18)11-7-10(16)8-12(17)14(11)19-13/h7-8,13,19H,1-6,18H2/t13-,15-/m0/s1
InChIKeyPLBPOFOUXRLMDA-ZFWWWQNUSA-N
XLogP3.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
The IUPAC name of 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine (CID 90677417) is 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine.
What is the SMILES notation for 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
The canonical SMILES for 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine is C=C1CCC[C@@H]2Nc3c(F)cc(Br)cc3[C@]12CCN.
What is the InChIKey of 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
The InChIKey is PLBPOFOUXRLMDA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-9-3-2-4-13-15(9,5-6-18)11-7-10(16)8-12(17)14(11)19-13/h7-8,13,19H,1-6,18H2/t13-,15-/m0/s1.
What are the key properties of 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine has a molecular weight of 325.23 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine is sourced from PubChem (CID 90677417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).