1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine

C13H20F2N2O — CID 114128441

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
SMILESCc1cc2c(n1CCOCC(F)F)CCCC2N
InChIInChI=1S/C13H20F2N2O/c1-9-7-10-11(16)3-2-4-12(10)17(9)5-6-18-8-13(14)15/h7,11,13H,2-6,8,16H2,1H3
InChIKeyKQYKXQMTHJDCPW-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine

1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (PubChem CID 114128441) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
PubChem CID114128441
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
SMILESCc1cc2c(n1CCOCC(F)F)CCCC2N
InChIInChI=1S/C13H20F2N2O/c1-9-7-10-11(16)3-2-4-12(10)17(9)5-6-18-8-13(14)15/h7,11,13H,2-6,8,16H2,1H3
InChIKeyKQYKXQMTHJDCPW-UHFFFAOYSA-N
XLogP2.41
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (CID 114128441) is 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine is Cc1cc2c(n1CCOCC(F)F)CCCC2N.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
The InChIKey is KQYKXQMTHJDCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-9-7-10-11(16)3-2-4-12(10)17(9)5-6-18-8-13(14)15/h7,11,13H,2-6,8,16H2,1H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine has a molecular weight of 258.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine is sourced from PubChem (CID 114128441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).