3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide

C18H20BrFN2O2 — CID 4842703

IUPAC3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1F
InChIInChI=1S/C18H20BrFN2O2/c19-18-8-11-5-12(9-18)7-17(6-11,10-18)16(24)22-21-15(23)13-3-1-2-4-14(13)20/h1-4,11-12H,5-10H2,(H,21,23)(H,22,24)
InChIKeyXEWQOFBJAYTGRP-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.32
Rot. Bonds2

About 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide

3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide (PubChem CID 4842703) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide.

Molecular Properties

Compound Name3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide
PubChem CID4842703
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Name3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1F
InChIInChI=1S/C18H20BrFN2O2/c19-18-8-11-5-12(9-18)7-17(6-11,10-18)16(24)22-21-15(23)13-3-1-2-4-14(13)20/h1-4,11-12H,5-10H2,(H,21,23)(H,22,24)
InChIKeyXEWQOFBJAYTGRP-UHFFFAOYSA-N
XLogP3.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide?
The IUPAC name of 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide (CID 4842703) is 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide.
What is the SMILES notation for 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide?
The canonical SMILES for 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide is O=C(NNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1F.
What is the InChIKey of 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide?
The InChIKey is XEWQOFBJAYTGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2/c19-18-8-11-5-12(9-18)7-17(6-11,10-18)16(24)22-21-15(23)13-3-1-2-4-14(13)20/h1-4,11-12H,5-10H2,(H,21,23)(H,22,24).
What are the key properties of 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide?
3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide has a molecular weight of 395.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide is sourced from PubChem (CID 4842703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).