1-benzyl-4,5,6,7-tetrafluoro-3-methylindole

C16H11F4N — CID 15584719

IUPAC1-benzyl-4,5,6,7-tetrafluoro-3-methylindole
SMILESCc1cn(Cc2ccccc2)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C16H11F4N/c1-9-7-21(8-10-5-3-2-4-6-10)16-11(9)12(17)13(18)14(19)15(16)20/h2-7H,8H2,1H3
InChIKeyIAVBDUIOENYYKU-UHFFFAOYSA-N
MW293.26 g/mol
LogP4.55
Rot. Bonds2

About 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole

1-benzyl-4,5,6,7-tetrafluoro-3-methylindole (PubChem CID 15584719) has the molecular formula C16H11F4N and a molecular weight of 293.26 g/mol. Its IUPAC name is 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole.

Molecular Properties

Compound Name1-benzyl-4,5,6,7-tetrafluoro-3-methylindole
PubChem CID15584719
Molecular FormulaC16H11F4N
Molecular Weight293.26 g/mol
Exact Mass293.08
IUPAC Name1-benzyl-4,5,6,7-tetrafluoro-3-methylindole
SMILESCc1cn(Cc2ccccc2)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C16H11F4N/c1-9-7-21(8-10-5-3-2-4-6-10)16-11(9)12(17)13(18)14(19)15(16)20/h2-7H,8H2,1H3
InChIKeyIAVBDUIOENYYKU-UHFFFAOYSA-N
XLogP4.55
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole?
The IUPAC name of 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole (CID 15584719) is 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole.
What is the SMILES notation for 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole?
The canonical SMILES for 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole is Cc1cn(Cc2ccccc2)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole?
The InChIKey is IAVBDUIOENYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N/c1-9-7-21(8-10-5-3-2-4-6-10)16-11(9)12(17)13(18)14(19)15(16)20/h2-7H,8H2,1H3.
What are the key properties of 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole?
1-benzyl-4,5,6,7-tetrafluoro-3-methylindole has a molecular weight of 293.26 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,5,6,7-tetrafluoro-3-methylindole is sourced from PubChem (CID 15584719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).