1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea

C12H11F3N2O2 — CID 122133068

IUPAC1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1coc2ccc(NC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C12H11F3N2O2/c1-7-5-19-10-3-2-8(4-9(7)10)17-11(18)16-6-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyUQPVUTJCWRNFHP-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.43
Rot. Bonds2

About 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea

1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 122133068) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID122133068
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1coc2ccc(NC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C12H11F3N2O2/c1-7-5-19-10-3-2-8(4-9(7)10)17-11(18)16-6-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyUQPVUTJCWRNFHP-UHFFFAOYSA-N
XLogP3.43
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea 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

1-(4-hydroxy-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 86795263
3-(4-bromophenyl)-N-(3-methyl-1-benzofuran-5-yl)propanamide
CID 174883918
1-(3-methyl-1-benzofuran-5-yl)-3-(1-phenylcyclopropyl)urea
CID 139008434
1-(4-chloro-3-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463001
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47252527
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
1-(6-bromonaphthalen-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115701817
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 3263261
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
1-[4-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 61347612
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea (CID 122133068) is 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea is Cc1coc2ccc(NC(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UQPVUTJCWRNFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-5-19-10-3-2-8(4-9(7)10)17-11(18)16-6-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 272.23 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 122133068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).