1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid

C17H19F3N4O2 — CID 176717856

IUPAC1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid
SMILESC=CN(/C=N/C)C(=O)O.FC(F)(F)c1nc2ccccc2n1C1CCC1
InChIInChI=1S/C12H11F3N2.C5H8N2O2/c13-12(14,15)11-16-9-6-1-2-7-10(9)17(11)8-4-3-5-8;1-3-7(4-6-2)5(8)9/h1-2,6-8H,3-5H2;3-4H,1H2,2H3,(H,8,9)/b;6-4+
InChIKeyWVNDUYVNJMQFDD-DVXCEAISSA-N
MW368.36 g/mol
LogP4.55
Rot. Bonds3

About 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid

1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid (PubChem CID 176717856) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid.

Molecular Properties

Compound Name1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid
PubChem CID176717856
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid
SMILESC=CN(/C=N/C)C(=O)O.FC(F)(F)c1nc2ccccc2n1C1CCC1
InChIInChI=1S/C12H11F3N2.C5H8N2O2/c13-12(14,15)11-16-9-6-1-2-7-10(9)17(11)8-4-3-5-8;1-3-7(4-6-2)5(8)9/h1-2,6-8H,3-5H2;3-4H,1H2,2H3,(H,8,9)/b;6-4+
InChIKeyWVNDUYVNJMQFDD-DVXCEAISSA-N
XLogP4.55
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(trifluoromethyl)benzimidazole
CID 53260882
2-(1-cyclopropylbenzimidazol-2-yl)-2,2-difluoroacetonitrile
CID 119054488
2-(1-cyclobutylbenzimidazol-2-yl)sulfanylacetic acid
CID 62415191
ethyl 2-(1-cyclopropylbenzimidazol-2-yl)-2-methylpropanoate
CID 79472550
3-(2-tert-butylbenzimidazol-1-yl)-N-phenylazetidine-1-carboxamide
CID 146075286
N-phenyl-4-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxamide
CID 46286596
1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride
CID 86624645
N-(1-methylcyclobutyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 46970987
2-(1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 29066136
2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 42884027
N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]acetamide
CID 141143760
2-(chloromethyl)-1-cyclobutylbenzimidazole
CID 62416767

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid?
The IUPAC name of 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid (CID 176717856) is 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid.
What is the SMILES notation for 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid?
The canonical SMILES for 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid is C=CN(/C=N/C)C(=O)O.FC(F)(F)c1nc2ccccc2n1C1CCC1.
What is the InChIKey of 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid?
The InChIKey is WVNDUYVNJMQFDD-DVXCEAISSA-N. The full InChI is InChI=1S/C12H11F3N2.C5H8N2O2/c13-12(14,15)11-16-9-6-1-2-7-10(9)17(11)8-4-3-5-8;1-3-7(4-6-2)5(8)9/h1-2,6-8H,3-5H2;3-4H,1H2,2H3,(H,8,9)/b;6-4+.
What are the key properties of 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid?
1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid has a molecular weight of 368.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-(trifluoromethyl)benzimidazole;ethenyl(methyliminomethyl)carbamic acid is sourced from PubChem (CID 176717856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).