[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate

C14H22F3N5O2 — CID 86661341

IUPAC[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
SMILESCN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CNC1
InChIInChI=1S/C14H22F3N5O2/c1-21(2)13(8-18-9-13)4-5-20-12(23)24-10(14(15,16)17)11-19-6-7-22(11)3/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,20,23)
InChIKeyIUUOHUHSPIJCKV-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.04
Rot. Bonds6

About [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate

[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate (PubChem CID 86661341) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
PubChem CID86661341
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC Name[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
SMILESCN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CNC1
InChIInChI=1S/C14H22F3N5O2/c1-21(2)13(8-18-9-13)4-5-20-12(23)24-10(14(15,16)17)11-19-6-7-22(11)3/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,20,23)
InChIKeyIUUOHUHSPIJCKV-UHFFFAOYSA-N
XLogP1.04
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-amino-3-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 165762756
tert-butyl N-[(3S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-3-yl]carbamate
CID 96017871
2,2,2-Trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 136575340
2,2,2-Trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 138009323
Tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
CID 66660479
2-[3-(Dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride
CID 66660809
3-(Dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
CID 66661095
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate;hydrochloride
CID 86661340
2-[3-(dimethylamino)azetidin-3-yl]ethyl N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamate;hydrochloride
CID 141624801
Ethyl 4-[2-[1-(difluoromethyl)imidazol-2-yl]ethylcarbamoyl]piperazine-1-carboxylate
CID 53587256
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 60221833
1-(2-Methoxyethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457468

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate?
The IUPAC name of [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate (CID 86661341) is [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate.
What is the SMILES notation for [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate?
The canonical SMILES for [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate is CN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CNC1.
What is the InChIKey of [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate?
The InChIKey is IUUOHUHSPIJCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-21(2)13(8-18-9-13)4-5-20-12(23)24-10(14(15,16)17)11-19-6-7-22(11)3/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,20,23).
What are the key properties of [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate?
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate has a molecular weight of 349.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 86661341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).