2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide

C12H14F3N3 — CID 103370547

IUPAC2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H14F3N3/c13-12(14,15)9(11(16)17)7-18-6-5-8-3-1-2-4-10(8)18/h1-4,9H,5-7H2,(H3,16,17)
InChIKeyPVQABFUTXFFEIM-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.16
Rot. Bonds3

About 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide

2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide (PubChem CID 103370547) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide
PubChem CID103370547
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H14F3N3/c13-12(14,15)9(11(16)17)7-18-6-5-8-3-1-2-4-10(8)18/h1-4,9H,5-7H2,(H3,16,17)
InChIKeyPVQABFUTXFFEIM-UHFFFAOYSA-N
XLogP2.16
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.16
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

3-(2,3-dihydroindol-1-yl)-2-methylpropanimidamide
CID 43367984
1-(2,3-dihydroindol-1-yl)-3,3-dimethylbutan-2-amine
CID 16790029
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103370541
3-(2,3-dihydroindol-1-yl)-2-methylpropan-1-amine
CID 43174926
3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide
CID 103371378
2-(2,3-dihydroindol-1-yl)-N'-hydroxyethanimidamide
CID 24703377
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-2-hydroxypropyl]guanidine
CID 3095129
3-(2,3-dihydroindol-1-yl)-2,2-dimethylpropanethioamide
CID 82116491
1-cyclopentyl-2-(2,3-dihydroindol-1-yl)ethanol
CID 104752368
2-(2,3-dihydroindol-1-yl)ethanamine
CID 1072384
3,3,3-trifluoro-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]propanoic acid
CID 80996749
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368818

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide (CID 103370547) is 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN1CCc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide?
The InChIKey is PVQABFUTXFFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c13-12(14,15)9(11(16)17)7-18-6-5-8-3-1-2-4-10(8)18/h1-4,9H,5-7H2,(H3,16,17).
What are the key properties of 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide?
2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide has a molecular weight of 257.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-ylmethyl)-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).