methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate

C12H12F3N3O2 — CID 22756603

IUPACmethyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate
SMILESCOC(=O)NC1=NCC(c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C12H12F3N3O2/c1-20-11(19)18-10-16-6-9(17-10)7-4-2-3-5-8(7)12(13,14)15/h2-5,9H,6H2,1H3,(H2,16,17,18,19)
InChIKeyPOWKKYCCBAMRIM-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.06
Rot. Bonds1

About methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate

methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate (PubChem CID 22756603) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate
PubChem CID22756603
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Namemethyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate
SMILESCOC(=O)NC1=NCC(c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C12H12F3N3O2/c1-20-11(19)18-10-16-6-9(17-10)7-4-2-3-5-8(7)12(13,14)15/h2-5,9H,6H2,1H3,(H2,16,17,18,19)
InChIKeyPOWKKYCCBAMRIM-UHFFFAOYSA-N
XLogP2.06
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate (CID 22756603) is methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate is COC(=O)NC1=NCC(c2ccccc2C(F)(F)F)N1.
What is the InChIKey of methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The InChIKey is POWKKYCCBAMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-20-11(19)18-10-16-6-9(17-10)7-4-2-3-5-8(7)12(13,14)15/h2-5,9H,6H2,1H3,(H2,16,17,18,19).
What are the key properties of methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate?
methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate has a molecular weight of 287.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]carbamate is sourced from PubChem (CID 22756603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).