tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate

C12H17F4N3O2 — CID 87422712

IUPACtert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(C(F)(F)C(F)F)cn1
InChIInChI=1S/C12H17F4N3O2/c1-11(2,3)21-10(20)17-5-4-8-6-19(7-18-8)12(15,16)9(13)14/h6-7,9H,4-5H2,1-3H3,(H,17,20)
InChIKeyVCERWEIZUCKHGY-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 87422712) has the molecular formula C12H17F4N3O2 and a molecular weight of 311.28 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID87422712
Molecular FormulaC12H17F4N3O2
Molecular Weight311.28 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(C(F)(F)C(F)F)cn1
InChIInChI=1S/C12H17F4N3O2/c1-11(2,3)21-10(20)17-5-4-8-6-19(7-18-8)12(15,16)9(13)14/h6-7,9H,4-5H2,1-3H3,(H,17,20)
InChIKeyVCERWEIZUCKHGY-UHFFFAOYSA-N
XLogP2.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate (CID 87422712) is tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cn(C(F)(F)C(F)F)cn1.
What is the InChIKey of tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is VCERWEIZUCKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O2/c1-11(2,3)21-10(20)17-5-4-8-6-19(7-18-8)12(15,16)9(13)14/h6-7,9H,4-5H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 311.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 87422712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).