[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C18H10F7NO2 — CID 171837134

IUPAC[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C18H10F7NO2/c1-3-10-8-11(17(20,21)22)9-14(18(23,24)25)15(10)28-16(27)26(2)13-6-4-12(19)5-7-13/h1,4-9H,2H3
InChIKeyXJDYSLXRAXVAMH-UHFFFAOYSA-N
MW405.27 g/mol
LogP5.48
Rot. Bonds2

About [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837134) has the molecular formula C18H10F7NO2 and a molecular weight of 405.27 g/mol. Its IUPAC name is [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171837134
Molecular FormulaC18H10F7NO2
Molecular Weight405.27 g/mol
Exact Mass405.06
IUPAC Name[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C18H10F7NO2/c1-3-10-8-11(17(20,21)22)9-14(18(23,24)25)15(10)28-16(27)26(2)13-6-4-12(19)5-7-13/h1,4-9H,2H3
InChIKeyXJDYSLXRAXVAMH-UHFFFAOYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837134) is [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is XJDYSLXRAXVAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7NO2/c1-3-10-8-11(17(20,21)22)9-14(18(23,24)25)15(10)28-16(27)26(2)13-6-4-12(19)5-7-13/h1,4-9H,2H3.
What are the key properties of [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 405.27 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).