[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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Related Compounds

[2,4-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507111
[2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837329
[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507144
CID 171837227
CID 171837227
[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
CID 171507243
[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837337
[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507508
[2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837281
[2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507238
[2-[3-(2-cyclopropyloxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507493
[2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507422
[2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507234

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).