tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate

C19H22F3N3O2 — CID 171534993

IUPACtert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate
SMILESCn1c(C(C=NC(=O)OC(C)(C)C)C2CC2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H22F3N3O2/c1-18(2,3)27-17(26)23-10-13(11-5-6-11)16-24-14-8-7-12(19(20,21)22)9-15(14)25(16)4/h7-11,13H,5-6H2,1-4H3
InChIKeyULGKCBATCFKLGH-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate

tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate (PubChem CID 171534993) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate
PubChem CID171534993
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate
SMILESCn1c(C(C=NC(=O)OC(C)(C)C)C2CC2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H22F3N3O2/c1-18(2,3)27-17(26)23-10-13(11-5-6-11)16-24-14-8-7-12(19(20,21)22)9-15(14)25(16)4/h7-11,13H,5-6H2,1-4H3
InChIKeyULGKCBATCFKLGH-UHFFFAOYSA-N
XLogP5.09
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate (CID 171534993) is tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate is Cn1c(C(C=NC(=O)OC(C)(C)C)C2CC2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate?
The InChIKey is ULGKCBATCFKLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-18(2,3)27-17(26)23-10-13(11-5-6-11)16-24-14-8-7-12(19(20,21)22)9-15(14)25(16)4/h7-11,13H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate?
tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate has a molecular weight of 381.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate is sourced from PubChem (CID 171534993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).