[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate

C16H17F3N2O2 — CID 123188568

IUPAC[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate
SMILESC=N/C(=N\C=C(C)C)Oc1ccc2c(c1)C(C)(C(F)(F)F)OC2
InChIInChI=1S/C16H17F3N2O2/c1-10(2)8-21-14(20-4)23-12-6-5-11-9-22-15(3,13(11)7-12)16(17,18)19/h5-8H,4,9H2,1-3H3/b21-14+
InChIKeyOAWKQHGDIHAXEO-KGENOOAVSA-N
MW326.32 g/mol
LogP4.35
Rot. Bonds2

About [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate

[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate (PubChem CID 123188568) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate.

Molecular Properties

Compound Name[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate
PubChem CID123188568
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate
SMILESC=N/C(=N\C=C(C)C)Oc1ccc2c(c1)C(C)(C(F)(F)F)OC2
InChIInChI=1S/C16H17F3N2O2/c1-10(2)8-21-14(20-4)23-12-6-5-11-9-22-15(3,13(11)7-12)16(17,18)19/h5-8H,4,9H2,1-3H3/b21-14+
InChIKeyOAWKQHGDIHAXEO-KGENOOAVSA-N
XLogP4.35
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-ol
CID 141458229
2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine
CID 71112994
[3-ethoxy-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylcarbamate
CID 134095431
3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
CID 158649129
5-(3-methyl-1,5-dihydro-1,2,4-triazol-4-yl)-2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyridine
CID 146591496
(5R)-5-ethyl-3-[4-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]imidazolidine-2,4-dione
CID 174172984
3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-4-ol
CID 118030767
(3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
CID 160672706
(5R)-5-ethyl-5-methyl-3-[5-methyl-6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
CID 71090336
(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine
CID 89285704
(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
CID 155196034
(3-chlorophenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
CID 155196042

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate?
The IUPAC name of [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate (CID 123188568) is [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate.
What is the SMILES notation for [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate?
The canonical SMILES for [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate is C=N/C(=N\C=C(C)C)Oc1ccc2c(c1)C(C)(C(F)(F)F)OC2.
What is the InChIKey of [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate?
The InChIKey is OAWKQHGDIHAXEO-KGENOOAVSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10(2)8-21-14(20-4)23-12-6-5-11-9-22-15(3,13(11)7-12)16(17,18)19/h5-8H,4,9H2,1-3H3/b21-14+.
What are the key properties of [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate?
[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate has a molecular weight of 326.32 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl] N-methylidene-N'-(2-methylprop-1-enyl)carbamimidate is sourced from PubChem (CID 123188568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).