[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate

C18H18F3NO4 — CID 50923790

IUPAC[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(OCCCOc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H18F3NO4/c1-22-17(23)26-16-5-2-4-15(12-16)25-11-3-10-24-14-8-6-13(7-9-14)18(19,20)21/h2,4-9,12H,3,10-11H2,1H3,(H,22,23)
InChIKeyRZHLRJGZFINBMK-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.27
Rot. Bonds7

About [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate

[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate (PubChem CID 50923790) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
PubChem CID50923790
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(OCCCOc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H18F3NO4/c1-22-17(23)26-16-5-2-4-15(12-16)25-11-3-10-24-14-8-6-13(7-9-14)18(19,20)21/h2,4-9,12H,3,10-11H2,1H3,(H,22,23)
InChIKeyRZHLRJGZFINBMK-UHFFFAOYSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
The IUPAC name of [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate (CID 50923790) is [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(OCCCOc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
The InChIKey is RZHLRJGZFINBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-22-17(23)26-16-5-2-4-15(12-16)25-11-3-10-24-14-8-6-13(7-9-14)18(19,20)21/h2,4-9,12H,3,10-11H2,1H3,(H,22,23).
What are the key properties of [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate has a molecular weight of 369.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate is sourced from PubChem (CID 50923790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).