tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate

C14H22F3N3O2 — CID 143768355

IUPACtert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H22F3N3O2/c1-13(2,3)22-12(21)18-8-6-4-5-7-11-19-9-10(20-11)14(15,16)17/h9H,4-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyLOVQHZQYYBUPCM-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate

tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate (PubChem CID 143768355) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate
PubChem CID143768355
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H22F3N3O2/c1-13(2,3)22-12(21)18-8-6-4-5-7-11-19-9-10(20-11)14(15,16)17/h9H,4-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyLOVQHZQYYBUPCM-UHFFFAOYSA-N
XLogP3.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-(2-amino-1H-imidazol-5-yl)ethyl)carbamate
CID 573085
tert-butyl N-[(1H-imidazol-4-yl)methyl]carbamate
CID 57321556
tert-Butyl 4-(4-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
tert-butyl 4-(4-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867392
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
ethyl 4-[[(1S)-1-(5-methyl-1H-imidazol-2-yl)propyl]amino]piperidine-1-carboxylate
CID 125518090
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl 4-(4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112094
tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 67113145
[1-(4-Trifluoromethyl-1H-imidazol-2-yl)-cyclopropyl]-carbamic acid tert-butyl ester
CID 67389842
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate (CID 143768355) is tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCc1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate?
The InChIKey is LOVQHZQYYBUPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-13(2,3)22-12(21)18-8-6-4-5-7-11-19-9-10(20-11)14(15,16)17/h9H,4-8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate?
tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate has a molecular weight of 321.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 143768355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).