7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole

C9H10F4IN — CID 162592711

IUPAC7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC1CC(C(F)(F)F)CC2C(I)=CNC12
InChIInChI=1S/C9H10F4IN/c10-6-2-4(9(11,12)13)1-5-7(14)3-15-8(5)6/h3-6,8,15H,1-2H2
InChIKeyDHNJZOPVTHKVSA-UHFFFAOYSA-N
MW335.08 g/mol
LogP3.16
Rot. Bonds

About 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole

7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 162592711) has the molecular formula C9H10F4IN and a molecular weight of 335.08 g/mol. Its IUPAC name is 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID162592711
Molecular FormulaC9H10F4IN
Molecular Weight335.08 g/mol
Exact Mass334.98
IUPAC Name7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC1CC(C(F)(F)F)CC2C(I)=CNC12
InChIInChI=1S/C9H10F4IN/c10-6-2-4(9(11,12)13)1-5-7(14)3-15-8(5)6/h3-6,8,15H,1-2H2
InChIKeyDHNJZOPVTHKVSA-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 162592711) is 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole is FC1CC(C(F)(F)F)CC2C(I)=CNC12.
What is the InChIKey of 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is DHNJZOPVTHKVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4IN/c10-6-2-4(9(11,12)13)1-5-7(14)3-15-8(5)6/h3-6,8,15H,1-2H2.
What are the key properties of 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 335.08 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 162592711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).