tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate

C16H18F3N3O2 — CID 86606803

IUPACtert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCc1cncn1-c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c1-10-8-20-9-22(10)13-6-11(16(17,18)19)5-12(7-13)21-14(23)24-15(2,3)4/h5-9H,1-4H3,(H,21,23)
InChIKeyWINZSMKLZYWFTE-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 86606803) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID86606803
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCc1cncn1-c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c1-10-8-20-9-22(10)13-6-11(16(17,18)19)5-12(7-13)21-14(23)24-15(2,3)4/h5-9H,1-4H3,(H,21,23)
InChIKeyWINZSMKLZYWFTE-UHFFFAOYSA-N
XLogP4.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate
CID 86675484
tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 21137696
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-(5-hydroxy-3-pyridinyl)carbamate
CID 57421818
tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
CID 104952037
tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 142691439
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 86606803) is tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate is Cc1cncn1-c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is WINZSMKLZYWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-10-8-20-9-22(10)13-6-11(16(17,18)19)5-12(7-13)21-14(23)24-15(2,3)4/h5-9H,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 341.33 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86606803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).