N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C18H25F3N4 — CID 110946682

IUPACN'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H25F3N4/c1-2-22-17(23-16-8-9-24(12-16)13-18(19,20)21)25-10-7-14-5-3-4-6-15(14)11-25/h3-6,16H,2,7-13H2,1H3,(H,22,23)
InChIKeyGBPOQXGCDZLXLA-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.65
Rot. Bonds3

About N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946682) has the molecular formula C18H25F3N4 and a molecular weight of 354.42 g/mol. Its IUPAC name is N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946682
Molecular FormulaC18H25F3N4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC NameN'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H25F3N4/c1-2-22-17(23-16-8-9-24(12-16)13-18(19,20)21)25-10-7-14-5-3-4-6-15(14)11-25/h3-6,16H,2,7-13H2,1H3,(H,22,23)
InChIKeyGBPOQXGCDZLXLA-UHFFFAOYSA-N
XLogP2.65
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2,3-dihydroindole-1-carboximidamide
CID 110983800
6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269424
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994216
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376420
4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 110959714
4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide
CID 111177406
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine
CID 170056186
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915489
1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111158545

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946682) is N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCc2ccccc2C1.
What is the InChIKey of N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is GBPOQXGCDZLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4/c1-2-22-17(23-16-8-9-24(12-16)13-18(19,20)21)25-10-7-14-5-3-4-6-15(14)11-25/h3-6,16H,2,7-13H2,1H3,(H,22,23).
What are the key properties of N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 354.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).