6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde

C13H14FNO — CID 87891548

IUPAC6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde
SMILESO=CC1CCC2Nc3ccc(F)cc3C2C1
InChIInChI=1S/C13H14FNO/c14-9-2-4-13-11(6-9)10-5-8(7-16)1-3-12(10)15-13/h2,4,6-8,10,12,15H,1,3,5H2
InChIKeyUTKSZTNCMXPYCI-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.70
Rot. Bonds1

About 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde

6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde (PubChem CID 87891548) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde
PubChem CID87891548
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde
SMILESO=CC1CCC2Nc3ccc(F)cc3C2C1
InChIInChI=1S/C13H14FNO/c14-9-2-4-13-11(6-9)10-5-8(7-16)1-3-12(10)15-13/h2,4,6-8,10,12,15H,1,3,5H2
InChIKeyUTKSZTNCMXPYCI-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde?
The IUPAC name of 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde (CID 87891548) is 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde?
The canonical SMILES for 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde is O=CC1CCC2Nc3ccc(F)cc3C2C1.
What is the InChIKey of 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde?
The InChIKey is UTKSZTNCMXPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c14-9-2-4-13-11(6-9)10-5-8(7-16)1-3-12(10)15-13/h2,4,6-8,10,12,15H,1,3,5H2.
What are the key properties of 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde?
6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde has a molecular weight of 219.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbaldehyde is sourced from PubChem (CID 87891548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).