N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide

C21H15BrFN3O2 — CID 4913995

IUPACN-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
SMILESO=C(NN=Cc1cccc(Br)c1)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C21H15BrFN3O2/c22-16-7-3-5-14(11-16)13-24-26-20(27)15-6-4-8-17(12-15)25-21(28)18-9-1-2-10-19(18)23/h1-13H,(H,25,28)(H,26,27)
InChIKeyANOPMUQNLGQWNJ-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.60
Rot. Bonds5

About N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide

N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 4913995) has the molecular formula C21H15BrFN3O2 and a molecular weight of 440.27 g/mol. Its IUPAC name is N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID4913995
Molecular FormulaC21H15BrFN3O2
Molecular Weight440.27 g/mol
Exact Mass439.03
IUPAC NameN-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
SMILESO=C(NN=Cc1cccc(Br)c1)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C21H15BrFN3O2/c22-16-7-3-5-14(11-16)13-24-26-20(27)15-6-4-8-17(12-15)25-21(28)18-9-1-2-10-19(18)23/h1-13H,(H,25,28)(H,26,27)
InChIKeyANOPMUQNLGQWNJ-UHFFFAOYSA-N
XLogP4.60
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.60
H-Bond Donors ≤ 52
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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Related Compounds

N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
N-[(3-bromophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 171134385
N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 43948519
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496124
3-benzamido-N-[(E)-benzylideneamino]benzamide
CID 56690708
2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6876593
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867
N-[(3-bromophenyl)methylideneamino]-3-hydroxybenzamide
CID 2695972
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912
2-[(2-fluorobenzoyl)amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107914
2-fluoro-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 6907981

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide (CID 4913995) is N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide is O=C(NN=Cc1cccc(Br)c1)c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is ANOPMUQNLGQWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3O2/c22-16-7-3-5-14(11-16)13-24-26-20(27)15-6-4-8-17(12-15)25-21(28)18-9-1-2-10-19(18)23/h1-13H,(H,25,28)(H,26,27).
What are the key properties of N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 440.27 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 4913995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).