N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide

C15H12BrFN2O2 — CID 6895130

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1Br
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-6-5-10(7-13(14)16)9-18-19-15(20)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)/b18-9+
InChIKeyVVTPKJXSLQQAPT-GIJQJNRQSA-N
MW351.18 g/mol
LogP3.36
Rot. Bonds4

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide (PubChem CID 6895130) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide
PubChem CID6895130
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1Br
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-6-5-10(7-13(14)16)9-18-19-15(20)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)/b18-9+
InChIKeyVVTPKJXSLQQAPT-GIJQJNRQSA-N
XLogP3.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.36
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)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide (CID 6895130) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide is COc1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
The InChIKey is VVTPKJXSLQQAPT-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-21-14-6-5-10(7-13(14)16)9-18-19-15(20)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)/b18-9+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide has a molecular weight of 351.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 6895130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).