ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate

C16H15F3N4O2 — CID 46930827

IUPACethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(C)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C16H15F3N4O2/c1-3-25-14(24)13-8-20-9-23(13)10(2)11-4-6-12(7-5-11)15(21-22-15)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyXILQKEHRYUALQZ-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.85
Rot. Bonds5

About ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate

ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate (PubChem CID 46930827) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate
PubChem CID46930827
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Nameethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(C)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C16H15F3N4O2/c1-3-25-14(24)13-8-20-9-23(13)10(2)11-4-6-12(7-5-11)15(21-22-15)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyXILQKEHRYUALQZ-UHFFFAOYSA-N
XLogP3.85
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate (CID 46930827) is ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1C(C)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate?
The InChIKey is XILQKEHRYUALQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-3-25-14(24)13-8-20-9-23(13)10(2)11-4-6-12(7-5-11)15(21-22-15)16(17,18)19/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate?
ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate has a molecular weight of 352.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 46930827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).