tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate

C14H22F2N4O3 — CID 38343210

IUPACtert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate
SMILESCN(Cc1nccn1C(F)F)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N4O3/c1-14(2,3)23-13(22)18-6-5-11(21)19(4)9-10-17-7-8-20(10)12(15)16/h7-8,12H,5-6,9H2,1-4H3,(H,18,22)
InChIKeyGISSPJQNRROKLZ-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate (PubChem CID 38343210) has the molecular formula C14H22F2N4O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate
PubChem CID38343210
Molecular FormulaC14H22F2N4O3
Molecular Weight332.35 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate
SMILESCN(Cc1nccn1C(F)F)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N4O3/c1-14(2,3)23-13(22)18-6-5-11(21)19(4)9-10-17-7-8-20(10)12(15)16/h7-8,12H,5-6,9H2,1-4H3,(H,18,22)
InChIKeyGISSPJQNRROKLZ-UHFFFAOYSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate (CID 38343210) is tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate is CN(Cc1nccn1C(F)F)C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate?
The InChIKey is GISSPJQNRROKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O3/c1-14(2,3)23-13(22)18-6-5-11(21)19(4)9-10-17-7-8-20(10)12(15)16/h7-8,12H,5-6,9H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate has a molecular weight of 332.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 38343210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).