2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine

C12H13F3N2 — CID 87513658

IUPAC2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine
SMILESFC1=CCC2=NC=C(CCNCC(F)F)C2=C1
InChIInChI=1S/C12H13F3N2/c13-9-1-2-11-10(5-9)8(6-17-11)3-4-16-7-12(14)15/h1,5-6,12,16H,2-4,7H2
InChIKeyVQVFOHFVUABRLB-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.75
Rot. Bonds5

About 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine

2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine (PubChem CID 87513658) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine
PubChem CID87513658
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine
SMILESFC1=CCC2=NC=C(CCNCC(F)F)C2=C1
InChIInChI=1S/C12H13F3N2/c13-9-1-2-11-10(5-9)8(6-17-11)3-4-16-7-12(14)15/h1,5-6,12,16H,2-4,7H2
InChIKeyVQVFOHFVUABRLB-UHFFFAOYSA-N
XLogP2.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine?
The IUPAC name of 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine (CID 87513658) is 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine?
The canonical SMILES for 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine is FC1=CCC2=NC=C(CCNCC(F)F)C2=C1.
What is the InChIKey of 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine?
The InChIKey is VQVFOHFVUABRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-9-1-2-11-10(5-9)8(6-17-11)3-4-16-7-12(14)15/h1,5-6,12,16H,2-4,7H2.
What are the key properties of 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine?
2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine has a molecular weight of 242.24 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 87513658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).