[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate

C17H14F3NO3 — CID 154456934

IUPAC[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate
SMILESCNC(=O)OC1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H14F3NO3/c1-21-16(22)24-15-9-12-10(6-4-8-14(12)23-15)11-5-2-3-7-13(11)17(18,19)20/h2-8,15H,9H2,1H3,(H,21,22)
InChIKeyWDCOBLYSEMPQSL-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.99
Rot. Bonds2

About [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate

[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate (PubChem CID 154456934) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate
PubChem CID154456934
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate
SMILESCNC(=O)OC1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H14F3NO3/c1-21-16(22)24-15-9-12-10(6-4-8-14(12)23-15)11-5-2-3-7-13(11)17(18,19)20/h2-8,15H,9H2,1H3,(H,21,22)
InChIKeyWDCOBLYSEMPQSL-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate?
The IUPAC name of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate (CID 154456934) is [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate.
What is the SMILES notation for [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate?
The canonical SMILES for [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate is CNC(=O)OC1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1.
What is the InChIKey of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate?
The InChIKey is WDCOBLYSEMPQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-21-16(22)24-15-9-12-10(6-4-8-14(12)23-15)11-5-2-3-7-13(11)17(18,19)20/h2-8,15H,9H2,1H3,(H,21,22).
What are the key properties of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate?
[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate has a molecular weight of 337.30 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate is sourced from PubChem (CID 154456934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).