1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole

C13H8F9N — CID 125482326

IUPAC1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole
SMILESCn1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C13H8F9N/c1-23-8-5-3-2-4-7(8)6-9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2-6H,1H3
InChIKeyIRBXNKVJFDBXNO-UHFFFAOYSA-N
MW349.20 g/mol
LogP5.10
Rot. Bonds3

About 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole

1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole (PubChem CID 125482326) has the molecular formula C13H8F9N and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole.

Molecular Properties

Compound Name1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole
PubChem CID125482326
Molecular FormulaC13H8F9N
Molecular Weight349.20 g/mol
Exact Mass349.05
IUPAC Name1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole
SMILESCn1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C13H8F9N/c1-23-8-5-3-2-4-7(8)6-9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2-6H,1H3
InChIKeyIRBXNKVJFDBXNO-UHFFFAOYSA-N
XLogP5.10
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.20
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole?
The IUPAC name of 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole (CID 125482326) is 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole.
What is the SMILES notation for 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole?
The canonical SMILES for 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole is Cn1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2ccccc21.
What is the InChIKey of 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole?
The InChIKey is IRBXNKVJFDBXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9N/c1-23-8-5-3-2-4-7(8)6-9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2-6H,1H3.
What are the key properties of 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole?
1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole has a molecular weight of 349.20 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)indole is sourced from PubChem (CID 125482326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).