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

C9H11F3IN — CID 147672009

IUPAC3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC(F)(F)C1CCC2NC=C(I)C2C1
InChIInChI=1S/C9H11F3IN/c10-9(11,12)5-1-2-8-6(3-5)7(13)4-14-8/h4-6,8,14H,1-3H2
InChIKeyGNKRAQMGDBJQFD-UHFFFAOYSA-N
MW317.09 g/mol
LogP3.21
Rot. Bonds

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

3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 147672009) has the molecular formula C9H11F3IN and a molecular weight of 317.09 g/mol. Its IUPAC name is 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID147672009
Molecular FormulaC9H11F3IN
Molecular Weight317.09 g/mol
Exact Mass316.99
IUPAC Name3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC(F)(F)C1CCC2NC=C(I)C2C1
InChIInChI=1S/C9H11F3IN/c10-9(11,12)5-1-2-8-6(3-5)7(13)4-14-8/h4-6,8,14H,1-3H2
InChIKeyGNKRAQMGDBJQFD-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 53.21
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 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 147672009) is 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole is FC(F)(F)C1CCC2NC=C(I)C2C1.
What is the InChIKey of 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is GNKRAQMGDBJQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3IN/c10-9(11,12)5-1-2-8-6(3-5)7(13)4-14-8/h4-6,8,14H,1-3H2.
What are the key properties of 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 317.09 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 147672009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).