tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate

C19H20F3N3O3 — CID 169383993

IUPACtert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1C=NNc1ccccc1
InChIInChI=1S/C19H20F3N3O3/c1-18(2,3)28-17(26)24-16-10-9-15(27-19(20,21)22)11-13(16)12-23-25-14-7-5-4-6-8-14/h4-12,25H,1-3H3,(H,24,26)
InChIKeyFIKBALCXOCJIGM-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.38
Rot. Bonds5

About tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 169383993) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate
PubChem CID169383993
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Nametert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1C=NNc1ccccc1
InChIInChI=1S/C19H20F3N3O3/c1-18(2,3)28-17(26)24-16-10-9-15(27-19(20,21)22)11-13(16)12-23-25-14-7-5-4-6-8-14/h4-12,25H,1-3H3,(H,24,26)
InChIKeyFIKBALCXOCJIGM-UHFFFAOYSA-N
XLogP5.38
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate (CID 169383993) is tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1C=NNc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is FIKBALCXOCJIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-18(2,3)28-17(26)24-16-10-9-15(27-19(20,21)22)11-13(16)12-23-25-14-7-5-4-6-8-14/h4-12,25H,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 395.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 169383993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).