1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea

C17H13ClF3N3O2 — CID 23168174

IUPAC1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea
SMILESCC1Oc2cc(Cl)ccc2/C1=N\N(C(N)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O2/c1-9-15(13-7-4-11(18)8-14(13)26-9)23-24(16(22)25)12-5-2-10(3-6-12)17(19,20)21/h2-9H,1H3,(H2,22,25)/b23-15-
InChIKeyIGZVEGHBOWPFAQ-HAHDFKILSA-N
MW383.76 g/mol
LogP4.43
Rot. Bonds2

About 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea

1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea (PubChem CID 23168174) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea
PubChem CID23168174
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea
SMILESCC1Oc2cc(Cl)ccc2/C1=N\N(C(N)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O2/c1-9-15(13-7-4-11(18)8-14(13)26-9)23-24(16(22)25)12-5-2-10(3-6-12)17(19,20)21/h2-9H,1H3,(H2,22,25)/b23-15-
InChIKeyIGZVEGHBOWPFAQ-HAHDFKILSA-N
XLogP4.43
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea (CID 23168174) is 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea is CC1Oc2cc(Cl)ccc2/C1=N\N(C(N)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IGZVEGHBOWPFAQ-HAHDFKILSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c1-9-15(13-7-4-11(18)8-14(13)26-9)23-24(16(22)25)12-5-2-10(3-6-12)17(19,20)21/h2-9H,1H3,(H2,22,25)/b23-15-.
What are the key properties of 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea?
1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 383.76 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-1-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23168174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).