10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine

C21H23F3N2O — CID 11559847

IUPAC10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCCN1CCCC1)c1ccccc1O2
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)16-9-10-20-18(15-16)26(17-7-1-2-8-19(17)27-20)14-6-5-13-25-11-3-4-12-25/h1-2,7-10,15H,3-6,11-14H2
InChIKeyLCLSPOMMANOILP-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.83
Rot. Bonds5

About 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine

10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine (PubChem CID 11559847) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine.

Molecular Properties

Compound Name10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine
PubChem CID11559847
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCCN1CCCC1)c1ccccc1O2
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)16-9-10-20-18(15-16)26(17-7-1-2-8-19(17)27-20)14-6-5-13-25-11-3-4-12-25/h1-2,7-10,15H,3-6,11-14H2
InChIKeyLCLSPOMMANOILP-UHFFFAOYSA-N
XLogP5.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine?
The IUPAC name of 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine (CID 11559847) is 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine.
What is the SMILES notation for 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine?
The canonical SMILES for 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine is FC(F)(F)c1ccc2c(c1)N(CCCCN1CCCC1)c1ccccc1O2.
What is the InChIKey of 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine?
The InChIKey is LCLSPOMMANOILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c22-21(23,24)16-9-10-20-18(15-16)26(17-7-1-2-8-19(17)27-20)14-6-5-13-25-11-3-4-12-25/h1-2,7-10,15H,3-6,11-14H2.
What are the key properties of 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine?
10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine has a molecular weight of 376.42 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine is sourced from PubChem (CID 11559847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).