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

C16H17F2N3 — CID 155408455

IUPAC7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/CCF)c2ccc3cc(F)ccc3c21
InChIInChI=1S/C16H17F2N3/c1-10-9-21(16(19)20-7-6-17)14-5-2-11-8-12(18)3-4-13(11)15(10)14/h2-5,8,10H,6-7,9H2,1H3,(H2,19,20)
InChIKeyUBJPJZSEXUWXAV-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.19
Rot. Bonds2

About 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408455) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408455
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/CCF)c2ccc3cc(F)ccc3c21
InChIInChI=1S/C16H17F2N3/c1-10-9-21(16(19)20-7-6-17)14-5-2-11-8-12(18)3-4-13(11)15(10)14/h2-5,8,10H,6-7,9H2,1H3,(H2,19,20)
InChIKeyUBJPJZSEXUWXAV-UHFFFAOYSA-N
XLogP3.19
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.19
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 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408455) is 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is CC1CN(/C(N)=N/CCF)c2ccc3cc(F)ccc3c21.
What is the InChIKey of 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is UBJPJZSEXUWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-10-9-21(16(19)20-7-6-17)14-5-2-11-8-12(18)3-4-13(11)15(10)14/h2-5,8,10H,6-7,9H2,1H3,(H2,19,20).
What are the key properties of 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 289.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).