2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate

C9H12F3N3O2 — CID 47002239

IUPAC2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate
SMILESCC(Cn1ccnc1)NC(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-7(4-15-3-2-13-6-15)14-8(16)17-5-9(10,11)12/h2-3,6-7H,4-5H2,1H3,(H,14,16)
InChIKeyVFEGCPQEKMGYQY-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.56
Rot. Bonds4

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

2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate (PubChem CID 47002239) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate
PubChem CID47002239
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate
SMILESCC(Cn1ccnc1)NC(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-7(4-15-3-2-13-6-15)14-8(16)17-5-9(10,11)12/h2-3,6-7H,4-5H2,1H3,(H,14,16)
InChIKeyVFEGCPQEKMGYQY-UHFFFAOYSA-N
XLogP1.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.56
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-ylpropan-2-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate (CID 47002239) is 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate is CC(Cn1ccnc1)NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate?
The InChIKey is VFEGCPQEKMGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-7(4-15-3-2-13-6-15)14-8(16)17-5-9(10,11)12/h2-3,6-7H,4-5H2,1H3,(H,14,16).
What are the key properties of 2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate?
2,2,2-trifluoroethyl N-(1-imidazol-1-ylpropan-2-yl)carbamate has a molecular weight of 251.21 g/mol, XLogP of 1.56, 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-ylpropan-2-yl)carbamate is sourced from PubChem (CID 47002239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).