N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide

C13H10BrFN2OS — CID 5332655

IUPACN-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide
SMILESC/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrFN2OS/c1-8(11-5-6-12(14)19-11)16-17-13(18)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,17,18)/b16-8+
InChIKeyUBFDPSJXRBXJRY-LZYBPNLTSA-N
MW341.21 g/mol
LogP3.80
Rot. Bonds3

About N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide

N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide (PubChem CID 5332655) has the molecular formula C13H10BrFN2OS and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide
PubChem CID5332655
Molecular FormulaC13H10BrFN2OS
Molecular Weight341.21 g/mol
Exact Mass339.97
IUPAC NameN-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide
SMILESC/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrFN2OS/c1-8(11-5-6-12(14)19-11)16-17-13(18)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,17,18)/b16-8+
InChIKeyUBFDPSJXRBXJRY-LZYBPNLTSA-N
XLogP3.80
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.80
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 N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide (CID 5332655) is N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide is C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide?
The InChIKey is UBFDPSJXRBXJRY-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H10BrFN2OS/c1-8(11-5-6-12(14)19-11)16-17-13(18)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,17,18)/b16-8+.
What are the key properties of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide?
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide has a molecular weight of 341.21 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 5332655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).