3-[chloro(fluoro)methyl]-3-methylindole

C10H9ClFN — CID 12518968

IUPAC3-[chloro(fluoro)methyl]-3-methylindole
SMILESCC1(C(F)Cl)C=Nc2ccccc21
InChIInChI=1S/C10H9ClFN/c1-10(9(11)12)6-13-8-5-3-2-4-7(8)10/h2-6,9H,1H3
InChIKeyLYYYRXWNVVNRTJ-UHFFFAOYSA-N
MW197.64 g/mol
LogP3.19
Rot. Bonds1

About 3-[chloro(fluoro)methyl]-3-methylindole

3-[chloro(fluoro)methyl]-3-methylindole (PubChem CID 12518968) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is 3-[chloro(fluoro)methyl]-3-methylindole.

Molecular Properties

Compound Name3-[chloro(fluoro)methyl]-3-methylindole
PubChem CID12518968
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC Name3-[chloro(fluoro)methyl]-3-methylindole
SMILESCC1(C(F)Cl)C=Nc2ccccc21
InChIInChI=1S/C10H9ClFN/c1-10(9(11)12)6-13-8-5-3-2-4-7(8)10/h2-6,9H,1H3
InChIKeyLYYYRXWNVVNRTJ-UHFFFAOYSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(fluoro)methyl]-3-methylindole?
The IUPAC name of 3-[chloro(fluoro)methyl]-3-methylindole (CID 12518968) is 3-[chloro(fluoro)methyl]-3-methylindole.
What is the SMILES notation for 3-[chloro(fluoro)methyl]-3-methylindole?
The canonical SMILES for 3-[chloro(fluoro)methyl]-3-methylindole is CC1(C(F)Cl)C=Nc2ccccc21.
What is the InChIKey of 3-[chloro(fluoro)methyl]-3-methylindole?
The InChIKey is LYYYRXWNVVNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-10(9(11)12)6-13-8-5-3-2-4-7(8)10/h2-6,9H,1H3.
What are the key properties of 3-[chloro(fluoro)methyl]-3-methylindole?
3-[chloro(fluoro)methyl]-3-methylindole has a molecular weight of 197.64 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(fluoro)methyl]-3-methylindole is sourced from PubChem (CID 12518968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).