2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine

C17H16F2N2 — CID 82926195

IUPAC2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
SMILESNCCc1cccc2c1ccn2Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2/c18-15-5-4-12(10-16(15)19)11-21-9-7-14-13(6-8-20)2-1-3-17(14)21/h1-5,7,9-10H,6,8,11,20H2
InChIKeyNBOAUWXQPSDXPR-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.47
Rot. Bonds4

About 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine

2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine (PubChem CID 82926195) has the molecular formula C17H16F2N2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
PubChem CID82926195
Molecular FormulaC17H16F2N2
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
SMILESNCCc1cccc2c1ccn2Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2/c18-15-5-4-12(10-16(15)19)11-21-9-7-14-13(6-8-20)2-1-3-17(14)21/h1-5,7,9-10H,6,8,11,20H2
InChIKeyNBOAUWXQPSDXPR-UHFFFAOYSA-N
XLogP3.47
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3,4-difluorophenyl)methyl]indol-4-yl]methanamine
CID 82920553
4-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116625944
2-[1-[(5-fluoro-2-methylphenyl)methyl]indol-4-yl]ethanamine
CID 105375151
2-[1-[(5-methyl-3-pyridinyl)methyl]indol-4-yl]ethanamine
CID 102878789
1-[(3,4-difluorophenyl)methyl]-4-nitroindole
CID 115651045
[1-[(4-chloro-2-fluorophenyl)methyl]indol-4-yl]methanamine
CID 114851516
[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrol-3-yl]methanamine
CID 114195967
[4-fluoro-3-[(4-methylindol-1-yl)methyl]phenyl]methanamine
CID 43342104
1-[(4-chloro-3-fluorophenyl)methyl]-4-methylindole
CID 107887790
1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
CID 82917028
1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919278
[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine
CID 106265006

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine (CID 82926195) is 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine is NCCc1cccc2c1ccn2Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine?
The InChIKey is NBOAUWXQPSDXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2/c18-15-5-4-12(10-16(15)19)11-21-9-7-14-13(6-8-20)2-1-3-17(14)21/h1-5,7,9-10H,6,8,11,20H2.
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine?
2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine has a molecular weight of 286.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine is sourced from PubChem (CID 82926195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).