5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide

C21H17BrF3N3O2S — CID 143036615

IUPAC5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
SMILESCN(/C=N/c1ccc(Br)cc1)c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1
InChIInChI=1S/C21H17BrF3N3O2S/c1-28(12-27-15-8-6-14(22)7-9-15)18-10-17(19(31-18)20(26)29)30-11-13-4-2-3-5-16(13)21(23,24)25/h2-10,12H,11H2,1H3,(H2,26,29)/b27-12+
InChIKeyCJZXYLRHAKITJP-KKMKTNMSSA-N
MW512.35 g/mol
LogP6.00
Rot. Bonds7

About 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide

5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide (PubChem CID 143036615) has the molecular formula C21H17BrF3N3O2S and a molecular weight of 512.35 g/mol. Its IUPAC name is 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
PubChem CID143036615
Molecular FormulaC21H17BrF3N3O2S
Molecular Weight512.35 g/mol
Exact Mass511.02
IUPAC Name5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
SMILESCN(/C=N/c1ccc(Br)cc1)c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1
InChIInChI=1S/C21H17BrF3N3O2S/c1-28(12-27-15-8-6-14(22)7-9-15)18-10-17(19(31-18)20(26)29)30-11-13-4-2-3-5-16(13)21(23,24)25/h2-10,12H,11H2,1H3,(H2,26,29)/b27-12+
InChIKeyCJZXYLRHAKITJP-KKMKTNMSSA-N
XLogP6.00
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide (CID 143036615) is 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide is CN(/C=N/c1ccc(Br)cc1)c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1.
What is the InChIKey of 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?
The InChIKey is CJZXYLRHAKITJP-KKMKTNMSSA-N. The full InChI is InChI=1S/C21H17BrF3N3O2S/c1-28(12-27-15-8-6-14(22)7-9-15)18-10-17(19(31-18)20(26)29)30-11-13-4-2-3-5-16(13)21(23,24)25/h2-10,12H,11H2,1H3,(H2,26,29)/b27-12+.
What are the key properties of 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?
5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide has a molecular weight of 512.35 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)iminomethyl-methylamino]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide is sourced from PubChem (CID 143036615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).