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

C19H22F3N3 — CID 155408546

IUPACN'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCCCC/N=C(\N)N1CC(C)c2c1ccc1c(C(F)(F)F)cccc21
InChIInChI=1S/C19H22F3N3/c1-3-4-10-24-18(23)25-11-12(2)17-14-6-5-7-15(19(20,21)22)13(14)8-9-16(17)25/h5-9,12H,3-4,10-11H2,1-2H3,(H2,23,24)
InChIKeyWZRCMDNTRUSJNQ-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.90
Rot. Bonds3

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

N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408546) has the molecular formula C19H22F3N3 and a molecular weight of 349.40 g/mol. Its IUPAC name is N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound NameN'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408546
Molecular FormulaC19H22F3N3
Molecular Weight349.40 g/mol
Exact Mass349.18
IUPAC NameN'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCCCC/N=C(\N)N1CC(C)c2c1ccc1c(C(F)(F)F)cccc21
InChIInChI=1S/C19H22F3N3/c1-3-4-10-24-18(23)25-11-12(2)17-14-6-5-7-15(19(20,21)22)13(14)8-9-16(17)25/h5-9,12H,3-4,10-11H2,1-2H3,(H2,23,24)
InChIKeyWZRCMDNTRUSJNQ-UHFFFAOYSA-N
XLogP4.90
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408546) is N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is CCCC/N=C(\N)N1CC(C)c2c1ccc1c(C(F)(F)F)cccc21.
What is the InChIKey of N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is WZRCMDNTRUSJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3/c1-3-4-10-24-18(23)25-11-12(2)17-14-6-5-7-15(19(20,21)22)13(14)8-9-16(17)25/h5-9,12H,3-4,10-11H2,1-2H3,(H2,23,24).
What are the key properties of N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 349.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).