N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C19H19BrFN3O3 — CID 135614865

IUPACN-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N/N=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C19H19BrFN3O3/c1-11(2)17(23-18(26)13-5-3-4-6-15(13)21)19(27)24-22-10-12-7-8-16(25)14(20)9-12/h3-11,17,25H,1-2H3,(H,23,26)(H,24,27)/b22-10+
InChIKeyLOTCKBAMBYSFTC-LSHDLFTRSA-N
MW436.28 g/mol
LogP3.20
Rot. Bonds6

About N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 135614865) has the molecular formula C19H19BrFN3O3 and a molecular weight of 436.28 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID135614865
Molecular FormulaC19H19BrFN3O3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC NameN-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N/N=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C19H19BrFN3O3/c1-11(2)17(23-18(26)13-5-3-4-6-15(13)21)19(27)24-22-10-12-7-8-16(25)14(20)9-12/h3-11,17,25H,1-2H3,(H,23,26)(H,24,27)/b22-10+
InChIKeyLOTCKBAMBYSFTC-LSHDLFTRSA-N
XLogP3.20
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-fluoro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3563582
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5160557
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4035360
N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3954479
methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3455819
N-[1-[2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3874102
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4260654
ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4032648
N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 6786963
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5039361

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 135614865) is N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)N/N=C/c1ccc(O)c(Br)c1.
What is the InChIKey of N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is LOTCKBAMBYSFTC-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19BrFN3O3/c1-11(2)17(23-18(26)13-5-3-4-6-15(13)21)19(27)24-22-10-12-7-8-16(25)14(20)9-12/h3-11,17,25H,1-2H3,(H,23,26)(H,24,27)/b22-10+.
What are the key properties of N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 436.28 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 135614865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).