N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide

C17H14F3N3O — CID 20706442

IUPACN'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide
SMILESN/C(=N\Cc1ccccc1OC(F)(F)F)c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)24-15-4-2-1-3-13(15)10-23-16(21)12-5-6-14-11(9-12)7-8-22-14/h1-9,22H,10H2,(H2,21,23)
InChIKeyHQWLRKMGAYKYSI-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.97
Rot. Bonds4

About N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide

N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide (PubChem CID 20706442) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide
PubChem CID20706442
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC NameN'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide
SMILESN/C(=N\Cc1ccccc1OC(F)(F)F)c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)24-15-4-2-1-3-13(15)10-23-16(21)12-5-6-14-11(9-12)7-8-22-14/h1-9,22H,10H2,(H2,21,23)
InChIKeyHQWLRKMGAYKYSI-UHFFFAOYSA-N
XLogP3.97
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941
1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037930
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
5-fluoro-6-(trifluoromethoxy)-1H-indole
CID 142439900
2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide
CID 20706408
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
[3-(2-ethylphenoxy)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 70779616
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111465822
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]benzamide
CID 46657919
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide?
The IUPAC name of N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide (CID 20706442) is N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide.
What is the SMILES notation for N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide?
The canonical SMILES for N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide is N/C(=N\Cc1ccccc1OC(F)(F)F)c1ccc2[nH]ccc2c1.
What is the InChIKey of N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide?
The InChIKey is HQWLRKMGAYKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)24-15-4-2-1-3-13(15)10-23-16(21)12-5-6-14-11(9-12)7-8-22-14/h1-9,22H,10H2,(H2,21,23).
What are the key properties of N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide?
N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide has a molecular weight of 333.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide is sourced from PubChem (CID 20706442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).