4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole

C17H8F8N2 — CID 158329465

IUPAC4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole
SMILESCc1cc2c(F)c(F)c(F)c(F)c2[nH]1.Fc1c(F)c(F)c2[nH]ccc2c1F
InChIInChI=1S/C9H5F4N.C8H3F4N/c1-3-2-4-5(10)6(11)7(12)8(13)9(4)14-3;9-4-3-1-2-13-8(3)7(12)6(11)5(4)10/h2,14H,1H3;1-2,13H
InChIKeyGPVCTOLFJGNSDQ-UHFFFAOYSA-N
MW392.25 g/mol
LogP5.76
Rot. Bonds

About 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole

4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole (PubChem CID 158329465) has the molecular formula C17H8F8N2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole
PubChem CID158329465
Molecular FormulaC17H8F8N2
Molecular Weight392.25 g/mol
Exact Mass392.06
IUPAC Name4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole
SMILESCc1cc2c(F)c(F)c(F)c(F)c2[nH]1.Fc1c(F)c(F)c2[nH]ccc2c1F
InChIInChI=1S/C9H5F4N.C8H3F4N/c1-3-2-4-5(10)6(11)7(12)8(13)9(4)14-3;9-4-3-1-2-13-8(3)7(12)6(11)5(4)10/h2,14H,1H3;1-2,13H
InChIKeyGPVCTOLFJGNSDQ-UHFFFAOYSA-N
XLogP5.76
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole?
The IUPAC name of 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole (CID 158329465) is 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole.
What is the SMILES notation for 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole?
The canonical SMILES for 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole is Cc1cc2c(F)c(F)c(F)c(F)c2[nH]1.Fc1c(F)c(F)c2[nH]ccc2c1F.
What is the InChIKey of 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole?
The InChIKey is GPVCTOLFJGNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N.C8H3F4N/c1-3-2-4-5(10)6(11)7(12)8(13)9(4)14-3;9-4-3-1-2-13-8(3)7(12)6(11)5(4)10/h2,14H,1H3;1-2,13H.
What are the key properties of 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole?
4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole has a molecular weight of 392.25 g/mol, XLogP of 5.76, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-1H-indole;4,5,6,7-tetrafluoro-2-methyl-1H-indole is sourced from PubChem (CID 158329465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).