ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate

C16H18F6N2O4 — CID 10295366

IUPACethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate
SMILESCCOC(=O)N(/C=N/CCOC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H18F6N2O4/c1-3-28-13(25)24(10-23-8-9-27-2)12-6-4-11(5-7-12)14(26,15(17,18)19)16(20,21)22/h4-7,10,26H,3,8-9H2,1-2H3/b23-10+
InChIKeySFNYHMMWRWMPKW-AUEPDCJTSA-N
MW416.32 g/mol
LogP3.64
Rot. Bonds7

About ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate

ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate (PubChem CID 10295366) has the molecular formula C16H18F6N2O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate
PubChem CID10295366
Molecular FormulaC16H18F6N2O4
Molecular Weight416.32 g/mol
Exact Mass416.12
IUPAC Nameethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate
SMILESCCOC(=O)N(/C=N/CCOC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H18F6N2O4/c1-3-28-13(25)24(10-23-8-9-27-2)12-6-4-11(5-7-12)14(26,15(17,18)19)16(20,21)22/h4-7,10,26H,3,8-9H2,1-2H3/b23-10+
InChIKeySFNYHMMWRWMPKW-AUEPDCJTSA-N
XLogP3.64
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate?
The IUPAC name of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate (CID 10295366) is ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate.
What is the SMILES notation for ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate?
The canonical SMILES for ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate is CCOC(=O)N(/C=N/CCOC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate?
The InChIKey is SFNYHMMWRWMPKW-AUEPDCJTSA-N. The full InChI is InChI=1S/C16H18F6N2O4/c1-3-28-13(25)24(10-23-8-9-27-2)12-6-4-11(5-7-12)14(26,15(17,18)19)16(20,21)22/h4-7,10,26H,3,8-9H2,1-2H3/b23-10+.
What are the key properties of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate?
ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate has a molecular weight of 416.32 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyliminomethyl)carbamate is sourced from PubChem (CID 10295366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).