5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C10H18FN — CID 90345950

IUPAC5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCC1NC2CCC(F)CC2C1C
InChIInChI=1S/C10H18FN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h6-10,12H,3-5H2,1-2H3
InChIKeyFCDQDAFZKJCLRG-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.12
Rot. Bonds

About 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 90345950) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID90345950
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCC1NC2CCC(F)CC2C1C
InChIInChI=1S/C10H18FN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h6-10,12H,3-5H2,1-2H3
InChIKeyFCDQDAFZKJCLRG-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 90345950) is 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is CC1NC2CCC(F)CC2C1C.
What is the InChIKey of 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is FCDQDAFZKJCLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h6-10,12H,3-5H2,1-2H3.
What are the key properties of 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 171.26 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 90345950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).