N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide

C18H13BrFN3O — CID 126016581

IUPACN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
SMILESO=C(N/N=C\c1cccn1-c1cccc(Br)c1)c1cccc(F)c1
InChIInChI=1S/C18H13BrFN3O/c19-14-5-2-7-16(11-14)23-9-3-8-17(23)12-21-22-18(24)13-4-1-6-15(20)10-13/h1-12H,(H,22,24)/b21-12-
InChIKeyCUSJPKAIDHEBKQ-MTJSOVHGSA-N
MW386.22 g/mol
LogP4.14
Rot. Bonds4

About N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide

N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide (PubChem CID 126016581) has the molecular formula C18H13BrFN3O and a molecular weight of 386.22 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
PubChem CID126016581
Molecular FormulaC18H13BrFN3O
Molecular Weight386.22 g/mol
Exact Mass385.02
IUPAC NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
SMILESO=C(N/N=C\c1cccn1-c1cccc(Br)c1)c1cccc(F)c1
InChIInChI=1S/C18H13BrFN3O/c19-14-5-2-7-16(11-14)23-9-3-8-17(23)12-21-22-18(24)13-4-1-6-15(20)10-13/h1-12H,(H,22,24)/b21-12-
InChIKeyCUSJPKAIDHEBKQ-MTJSOVHGSA-N
XLogP4.14
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
CID 126015964
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-fluorobenzamide
CID 1378674

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide (CID 126016581) is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide is O=C(N/N=C\c1cccn1-c1cccc(Br)c1)c1cccc(F)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide?
The InChIKey is CUSJPKAIDHEBKQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H13BrFN3O/c19-14-5-2-7-16(11-14)23-9-3-8-17(23)12-21-22-18(24)13-4-1-6-15(20)10-13/h1-12H,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide?
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide has a molecular weight of 386.22 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 126016581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).