2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate

C12H18F3N3O2 — CID 61068979

IUPAC2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
SMILESCC(C)(C)C(Cn1ccnc1)NC(=O)OCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)9(6-18-5-4-16-8-18)17-10(19)20-7-12(13,14)15/h4-5,8-9H,6-7H2,1-3H3,(H,17,19)
InChIKeyVGXYBHUOGSNNLA-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.59
Rot. Bonds4

About 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate

2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate (PubChem CID 61068979) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
PubChem CID61068979
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
SMILESCC(C)(C)C(Cn1ccnc1)NC(=O)OCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)9(6-18-5-4-16-8-18)17-10(19)20-7-12(13,14)15/h4-5,8-9H,6-7H2,1-3H3,(H,17,19)
InChIKeyVGXYBHUOGSNNLA-UHFFFAOYSA-N
XLogP2.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate (CID 61068979) is 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate is CC(C)(C)C(Cn1ccnc1)NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate?
The InChIKey is VGXYBHUOGSNNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)9(6-18-5-4-16-8-18)17-10(19)20-7-12(13,14)15/h4-5,8-9H,6-7H2,1-3H3,(H,17,19).
What are the key properties of 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate?
2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate has a molecular weight of 293.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate is sourced from PubChem (CID 61068979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).