[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate

C13H14F3NO4 — CID 134095431

IUPAC[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate
SMILESCCOC1(C(F)(F)F)OCc2ccc(OC(=O)NC)cc21
InChIInChI=1S/C13H14F3NO4/c1-3-19-12(13(14,15)16)10-6-9(21-11(18)17-2)5-4-8(10)7-20-12/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyFRUCZWMJKNOYRP-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.69
Rot. Bonds3

About [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate

[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate (PubChem CID 134095431) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate
PubChem CID134095431
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate
SMILESCCOC1(C(F)(F)F)OCc2ccc(OC(=O)NC)cc21
InChIInChI=1S/C13H14F3NO4/c1-3-19-12(13(14,15)16)10-6-9(21-11(18)17-2)5-4-8(10)7-20-12/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyFRUCZWMJKNOYRP-UHFFFAOYSA-N
XLogP2.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine
CID 130184519
[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
CID 134208016
(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
CID 134208078
[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
CID 134208284
[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl] N-methylcarbamate
CID 154456934
[4-(Methylcarbamoyloxymethyl)-3-(trifluoromethyl)phenyl] acetate
CID 166135719
2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 175148199
[3-methoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate
CID 134095428
(3,4-dimethyl-2,3-dihydro-1-benzofuran-2-yl) N-methylcarbamate
CID 21263615
12-(1,3-benzodioxol-5-ylmethoxy)dodecyl N-methylcarbamate
CID 53806466
8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate
CID 54274449
11-(1,3-benzodioxol-5-ylmethoxy)undecyl N-methylcarbamate
CID 54301156

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate?
The IUPAC name of [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate (CID 134095431) is [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate.
What is the SMILES notation for [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate?
The canonical SMILES for [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate is CCOC1(C(F)(F)F)OCc2ccc(OC(=O)NC)cc21.
What is the InChIKey of [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate?
The InChIKey is FRUCZWMJKNOYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-3-19-12(13(14,15)16)10-6-9(21-11(18)17-2)5-4-8(10)7-20-12/h4-6H,3,7H2,1-2H3,(H,17,18).
What are the key properties of [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate?
[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate has a molecular weight of 305.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate is sourced from PubChem (CID 134095431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).