N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide

C16H22F3N3O — CID 110983624

IUPACN-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCc2ccccc21
InChIInChI=1S/C16H22F3N3O/c1-2-20-15(21-9-5-11-23-12-16(17,18)19)22-10-8-13-6-3-4-7-14(13)22/h3-4,6-7H,2,5,8-12H2,1H3,(H,20,21)
InChIKeyBPRFWJIYBIZBHC-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.98
Rot. Bonds6

About N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide

N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide (PubChem CID 110983624) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide
PubChem CID110983624
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC NameN-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCc2ccccc21
InChIInChI=1S/C16H22F3N3O/c1-2-20-15(21-9-5-11-23-12-16(17,18)19)22-10-8-13-6-3-4-7-14(13)22/h3-4,6-7H,2,5,8-12H2,1H3,(H,20,21)
InChIKeyBPRFWJIYBIZBHC-UHFFFAOYSA-N
XLogP2.98
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-ethoxypropyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110984024
N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 111495414
N-ethyl-N'-(3-propan-2-yloxypropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984429
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 111148361
N'-[4-(diethylamino)butyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110983746
N'-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984305
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983612
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate
CID 110985252
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985189
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110985251
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984855
N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984201

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide (CID 110983624) is N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide is CCN/C(=N\CCCOCC(F)(F)F)N1CCc2ccccc21.
What is the InChIKey of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide?
The InChIKey is BPRFWJIYBIZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-2-20-15(21-9-5-11-23-12-16(17,18)19)22-10-8-13-6-3-4-7-14(13)22/h3-4,6-7H,2,5,8-12H2,1H3,(H,20,21).
What are the key properties of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide?
N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide has a molecular weight of 329.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide is sourced from PubChem (CID 110983624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).