[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate

C12H14F3NO2 — CID 66593430

IUPAC[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-11(2,12(13,14)15)8-5-4-6-9(7-8)18-10(17)16-3/h4-7H,1-3H3,(H,16,17)
InChIKeyXGEDATYFQYMXER-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.24
Rot. Bonds2

About [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate

[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate (PubChem CID 66593430) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate
PubChem CID66593430
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-11(2,12(13,14)15)8-5-4-6-9(7-8)18-10(17)16-3/h4-7H,1-3H3,(H,16,17)
InChIKeyXGEDATYFQYMXER-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate?
The IUPAC name of [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate (CID 66593430) is [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate?
The canonical SMILES for [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate?
The InChIKey is XGEDATYFQYMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-11(2,12(13,14)15)8-5-4-6-9(7-8)18-10(17)16-3/h4-7H,1-3H3,(H,16,17).
What are the key properties of [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate?
[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate has a molecular weight of 261.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66593430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).