tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate

C16H22F3N3O3 — CID 87103417

IUPACtert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1ccc(/C(N)=N\O)cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-13(23)9-22(4)8-11-6-5-10(14(20)21-24)7-12(11)16(17,18)19/h5-7,24H,8-9H2,1-4H3,(H2,20,21)
InChIKeyQYEAJFKLLIAZFL-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate

tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate (PubChem CID 87103417) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
PubChem CID87103417
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1ccc(/C(N)=N\O)cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-13(23)9-22(4)8-11-6-5-10(14(20)21-24)7-12(11)16(17,18)19/h5-7,24H,8-9H2,1-4H3,(H2,20,21)
InChIKeyQYEAJFKLLIAZFL-UHFFFAOYSA-N
XLogP2.57
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
CID 87091053
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 87091036
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate
CID 87090981
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 87091048
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
4-[2-(4-butylphenyl)ethyl]-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 121256791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate (CID 87103417) is tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1ccc(/C(N)=N\O)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate?
The InChIKey is QYEAJFKLLIAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(2,3)25-13(23)9-22(4)8-11-6-5-10(14(20)21-24)7-12(11)16(17,18)19/h5-7,24H,8-9H2,1-4H3,(H2,20,21).
What are the key properties of tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate?
tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate has a molecular weight of 361.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 87103417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).