tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate

C13H20F3N3O2 — CID 114720202

IUPACtert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)21-11(20)18-6-4-10-8-17-9-19(10)7-5-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,18,20)
InChIKeyVDPOSCMHPAFVBL-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114720202) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114720202
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)21-11(20)18-6-4-10-8-17-9-19(10)7-5-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,18,20)
InChIKeyVDPOSCMHPAFVBL-UHFFFAOYSA-N
XLogP2.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-(2-amino-1H-imidazol-5-yl)ethyl)carbamate
CID 573085
1,1-Dimethylethyl N-(3-((2-(1H-imidazol-5-yl)ethyl)amino)-3-oxopropyl)carbamate
CID 10588966
Histamine, N,N'-di(trifluoroacetyl)-
CID 91730492
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
tert-butyl 3-{5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-2-yl}azetidine-1-carboxylate
CID 155973022
N-acetyl-3-methylhistamine
CID 53946677
N-(2-(1-Methyl-1H-imidazol-4-yl)ethyl)acetamide
CID 58503611
Tert-butyl 4-ethylimidazole-1-carboxylate
CID 129214710
N-t-boc-histamine
CID 129862202
tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 164642124
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
N-alpha-Heptafluorobutyryl-N-tele-ethoxycarbonylhistamine
CID 548257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate (CID 114720202) is tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1CCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is VDPOSCMHPAFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-12(2,3)21-11(20)18-6-4-10-8-17-9-19(10)7-5-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 307.32 g/mol, XLogP of 2.90, 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-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114720202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).