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

C13H16F3NO2 — CID 66593533

IUPAC[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
SMILESCCC(C)(c1cccc(OC(=O)NC)c1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-4-12(2,13(14,15)16)9-6-5-7-10(8-9)19-11(18)17-3/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyWPRUOPVWLCIKKY-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.63
Rot. Bonds3

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

[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate (PubChem CID 66593533) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
PubChem CID66593533
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
SMILESCCC(C)(c1cccc(OC(=O)NC)c1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-4-12(2,13(14,15)16)9-6-5-7-10(8-9)19-11(18)17-3/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyWPRUOPVWLCIKKY-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.63
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-methylbutan-2-yl)phenyl] N-methylcarbamate?
The IUPAC name of [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate (CID 66593533) is [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
The canonical SMILES for [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate is CCC(C)(c1cccc(OC(=O)NC)c1)C(F)(F)F.
What is the InChIKey of [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
The InChIKey is WPRUOPVWLCIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-4-12(2,13(14,15)16)9-6-5-7-10(8-9)19-11(18)17-3/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of [3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate has a molecular weight of 275.27 g/mol, XLogP of 3.63, 3 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-methylbutan-2-yl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66593533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).