tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate

C17H18F6N2O3 — CID 101265281

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=NC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H18F6N2O3/c1-15(2,3)28-14(26)25-7-12(24-9-25)8-27-13-5-10(16(18,19)20)4-11(6-13)17(21,22)23/h4-6,9,12H,7-8H2,1-3H3
InChIKeyHJWWUIWYMMUPSF-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 101265281) has the molecular formula C17H18F6N2O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID101265281
Molecular FormulaC17H18F6N2O3
Molecular Weight412.33 g/mol
Exact Mass412.12
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=NC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H18F6N2O3/c1-15(2,3)28-14(26)25-7-12(24-9-25)8-27-13-5-10(16(18,19)20)4-11(6-13)17(21,22)23/h4-6,9,12H,7-8H2,1-3H3
InChIKeyHJWWUIWYMMUPSF-UHFFFAOYSA-N
XLogP4.75
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 164687641
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
CID 177207047
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid
CID 87900326
tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71122751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate (CID 101265281) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C=NC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is HJWWUIWYMMUPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O3/c1-15(2,3)28-14(26)25-7-12(24-9-25)8-27-13-5-10(16(18,19)20)4-11(6-13)17(21,22)23/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 101265281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).