[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate

C21H20F4N3O3+ — CID 69278548

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)O[N+]1=C(c2ccc(C(F)(F)F)cc2)CC2(CCNCC2)O1
InChIInChI=1S/C21H19F4N3O3/c22-16-2-1-3-17(12-16)27-19(29)30-28-18(13-20(31-28)8-10-26-11-9-20)14-4-6-15(7-5-14)21(23,24)25/h1-7,12,26H,8-11,13H2/p+1
InChIKeyCTXYHWFZAORCLT-UHFFFAOYSA-O
MW438.40 g/mol
LogP4.27
Rot. Bonds3

About [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate

[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate (PubChem CID 69278548) has the molecular formula C21H20F4N3O3+ and a molecular weight of 438.40 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate
PubChem CID69278548
Molecular FormulaC21H20F4N3O3+
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)O[N+]1=C(c2ccc(C(F)(F)F)cc2)CC2(CCNCC2)O1
InChIInChI=1S/C21H19F4N3O3/c22-16-2-1-3-17(12-16)27-19(29)30-28-18(13-20(31-28)8-10-26-11-9-20)14-4-6-15(7-5-14)21(23,24)25/h1-7,12,26H,8-11,13H2/p+1
InChIKeyCTXYHWFZAORCLT-UHFFFAOYSA-O
XLogP4.27
TPSA62.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate (CID 69278548) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate is O=C(Nc1cccc(F)c1)O[N+]1=C(c2ccc(C(F)(F)F)cc2)CC2(CCNCC2)O1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate?
The InChIKey is CTXYHWFZAORCLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F4N3O3/c22-16-2-1-3-17(12-16)27-19(29)30-28-18(13-20(31-28)8-10-26-11-9-20)14-4-6-15(7-5-14)21(23,24)25/h1-7,12,26H,8-11,13H2/p+1.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 438.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 69278548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).