tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate

C16H19F2N3O2 — CID 104952037

IUPACtert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2N3O2/c1-16(2,3)23-15(22)20-5-4-13-9-19-10-21(13)14-7-11(17)6-12(18)8-14/h6-10H,4-5H2,1-3H3,(H,20,22)
InChIKeyRORBYEVVAUVILA-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104952037) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
PubChem CID104952037
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Nametert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2N3O2/c1-16(2,3)23-15(22)20-5-4-13-9-19-10-21(13)14-7-11(17)6-12(18)8-14/h6-10H,4-5H2,1-3H3,(H,20,22)
InChIKeyRORBYEVVAUVILA-UHFFFAOYSA-N
XLogP3.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-(3-fluoro-4-methylphenyl)imidazol-4-yl]ethyl]carbamate
CID 104952043
tert-butyl N-[2-[3-(3,4-dimethylphenyl)imidazol-4-yl]ethyl]carbamate
CID 104952049
tert-butyl N-[2-[3-(6-methoxy-3-pyridinyl)imidazol-4-yl]ethyl]carbamate
CID 104952013
tert-butyl N-[2-[3-(2,4-dimethylphenyl)imidazol-4-yl]ethyl]carbamate
CID 104952009
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
CID 102013627
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
tert-butyl N-[1-[3-(3-fluoro-4-methylphenyl)imidazol-4-yl]-2-methylpropan-2-yl]carbamate
CID 112754022
tert-butyl N-[2-[3-(2-propan-2-yloxyethyl)imidazol-4-yl]ethyl]carbamate
CID 114722443
tert-butyl N-[2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]imidazol-4-yl]ethyl]carbamate
CID 104952166

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate (CID 104952037) is tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is RORBYEVVAUVILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-16(2,3)23-15(22)20-5-4-13-9-19-10-21(13)14-7-11(17)6-12(18)8-14/h6-10H,4-5H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 323.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).