N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide

C17H17F4N3 — CID 155408339

IUPACN'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/CCF)c2ccc3c(C(F)(F)F)cccc3c21
InChIInChI=1S/C17H17F4N3/c1-10-9-24(16(22)23-8-7-18)14-6-5-11-12(15(10)14)3-2-4-13(11)17(19,20)21/h2-6,10H,7-9H2,1H3,(H2,22,23)
InChIKeyUZMMCHMDSUUSKH-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.07
Rot. Bonds2

About N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide

N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408339) has the molecular formula C17H17F4N3 and a molecular weight of 339.34 g/mol. Its IUPAC name is N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408339
Molecular FormulaC17H17F4N3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC NameN'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/CCF)c2ccc3c(C(F)(F)F)cccc3c21
InChIInChI=1S/C17H17F4N3/c1-10-9-24(16(22)23-8-7-18)14-6-5-11-12(15(10)14)3-2-4-13(11)17(19,20)21/h2-6,10H,7-9H2,1H3,(H2,22,23)
InChIKeyUZMMCHMDSUUSKH-UHFFFAOYSA-N
XLogP4.07
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408339) is N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is CC1CN(/C(N)=N/CCF)c2ccc3c(C(F)(F)F)cccc3c21.
What is the InChIKey of N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is UZMMCHMDSUUSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3/c1-10-9-24(16(22)23-8-7-18)14-6-5-11-12(15(10)14)3-2-4-13(11)17(19,20)21/h2-6,10H,7-9H2,1H3,(H2,22,23).
What are the key properties of N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 339.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).