[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate

C18H22F3NO4 — CID 162621002

IUPAC[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate
SMILESO=C1CCCCCCCN(C(=O)Oc2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C18H22F3NO4/c19-18(20,21)14-7-9-15(10-8-14)26-17(24)22-11-5-3-1-2-4-6-16(23)25-13-12-22/h7-10H,1-6,11-13H2
InChIKeyMCWADUCBXVBCPP-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.40
Rot. Bonds1

About [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate

[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate (PubChem CID 162621002) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate
PubChem CID162621002
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate
SMILESO=C1CCCCCCCN(C(=O)Oc2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C18H22F3NO4/c19-18(20,21)14-7-9-15(10-8-14)26-17(24)22-11-5-3-1-2-4-6-16(23)25-13-12-22/h7-10H,1-6,11-13H2
InChIKeyMCWADUCBXVBCPP-UHFFFAOYSA-N
XLogP4.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate (CID 162621002) is [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate is O=C1CCCCCCCN(C(=O)Oc2ccc(C(F)(F)F)cc2)CCO1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate?
The InChIKey is MCWADUCBXVBCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c19-18(20,21)14-7-9-15(10-8-14)26-17(24)22-11-5-3-1-2-4-6-16(23)25-13-12-22/h7-10H,1-6,11-13H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate?
[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate is sourced from PubChem (CID 162621002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).