2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate

C10H14F3N3O2 — CID 61067000

IUPAC2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate
SMILESO=C(NCCCCn1ccnc1)OCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c11-10(12,13)7-18-9(17)15-3-1-2-5-16-6-4-14-8-16/h4,6,8H,1-3,5,7H2,(H,15,17)
InChIKeyRUGOUFVXJHDLDX-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.95
Rot. Bonds6

About 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate

2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate (PubChem CID 61067000) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate
PubChem CID61067000
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate
SMILESO=C(NCCCCn1ccnc1)OCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c11-10(12,13)7-18-9(17)15-3-1-2-5-16-6-4-14-8-16/h4,6,8H,1-3,5,7H2,(H,15,17)
InChIKeyRUGOUFVXJHDLDX-UHFFFAOYSA-N
XLogP1.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate (CID 61067000) is 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate is O=C(NCCCCn1ccnc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate?
The InChIKey is RUGOUFVXJHDLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c11-10(12,13)7-18-9(17)15-3-1-2-5-16-6-4-14-8-16/h4,6,8H,1-3,5,7H2,(H,15,17).
What are the key properties of 2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate?
2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate has a molecular weight of 265.23 g/mol, XLogP of 1.95, 6 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-(4-imidazol-1-ylbutyl)carbamate is sourced from PubChem (CID 61067000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).