tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate

C11H17F2N3O2 — CID 123390584

IUPACtert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ncc(C(F)F)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-6(15-10(17)18-11(2,3)4)9-14-5-7(16-9)8(12)13/h5-6,8H,1-4H3,(H,14,16)(H,15,17)
InChIKeyFJQXKRKDOAZPJE-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.93
Rot. Bonds3

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

tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 123390584) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID123390584
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nametert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ncc(C(F)F)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-6(15-10(17)18-11(2,3)4)9-14-5-7(16-9)8(12)13/h5-6,8H,1-4H3,(H,14,16)(H,15,17)
InChIKeyFJQXKRKDOAZPJE-UHFFFAOYSA-N
XLogP2.93
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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 N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
methyl N-[(2S)-1-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 100033455
3-methoxy-2,2-dimethyl-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]propanamide
CID 136560350
2-methyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]propanamide
CID 136560351
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
N-[(2-ethyl-1H-imidazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 57034232
(S)-tert-butyl 1-hydroxy-3-(4-(trifluoromethyl)-1H-imidazol-1-yl)propan-2-ylcarbamate
CID 58488254
{2-[1-(2-Fluoroethyl)-1H-imidazol-4-yl]-ethyl}-carbamic Acid Tert-Butyl Ester
CID 59383118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate (CID 123390584) is tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ncc(C(F)F)[nH]1.
What is the InChIKey of tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is FJQXKRKDOAZPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-6(15-10(17)18-11(2,3)4)9-14-5-7(16-9)8(12)13/h5-6,8H,1-4H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 261.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(difluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 123390584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).