4,5-difluoro-1-methylindole

C9H7F2N — CID 126599832

IUPAC4,5-difluoro-1-methylindole
SMILESCn1ccc2c(F)c(F)ccc21
InChIInChI=1S/C9H7F2N/c1-12-5-4-6-8(12)3-2-7(10)9(6)11/h2-5H,1H3
InChIKeyGXLCWLVBTDJLNU-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.46
Rot. Bonds

About 4,5-difluoro-1-methylindole

4,5-difluoro-1-methylindole (PubChem CID 126599832) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 4,5-difluoro-1-methylindole.

Molecular Properties

Compound Name4,5-difluoro-1-methylindole
PubChem CID126599832
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name4,5-difluoro-1-methylindole
SMILESCn1ccc2c(F)c(F)ccc21
InChIInChI=1S/C9H7F2N/c1-12-5-4-6-8(12)3-2-7(10)9(6)11/h2-5H,1H3
InChIKeyGXLCWLVBTDJLNU-UHFFFAOYSA-N
XLogP2.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-1-methylindole?
The IUPAC name of 4,5-difluoro-1-methylindole (CID 126599832) is 4,5-difluoro-1-methylindole.
What is the SMILES notation for 4,5-difluoro-1-methylindole?
The canonical SMILES for 4,5-difluoro-1-methylindole is Cn1ccc2c(F)c(F)ccc21.
What is the InChIKey of 4,5-difluoro-1-methylindole?
The InChIKey is GXLCWLVBTDJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c1-12-5-4-6-8(12)3-2-7(10)9(6)11/h2-5H,1H3.
What are the key properties of 4,5-difluoro-1-methylindole?
4,5-difluoro-1-methylindole has a molecular weight of 167.16 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-1-methylindole is sourced from PubChem (CID 126599832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).