N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide

C20H25F3N2O — CID 164624327

IUPACN'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide
SMILESCCC12CC3CC(C1)CC(NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C20H25F3N2O/c1-2-18-8-13-7-14(9-18)11-19(10-13,12-18)25-24-17(26)15-3-5-16(6-4-15)20(21,22)23/h3-6,13-14,25H,2,7-12H2,1H3,(H,24,26)
InChIKeyTVRAWMUKPGMPSP-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.69
Rot. Bonds4

About N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide

N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide (PubChem CID 164624327) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide
PubChem CID164624327
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC NameN'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide
SMILESCCC12CC3CC(C1)CC(NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C20H25F3N2O/c1-2-18-8-13-7-14(9-18)11-19(10-13,12-18)25-24-17(26)15-3-5-16(6-4-15)20(21,22)23/h3-6,13-14,25H,2,7-12H2,1H3,(H,24,26)
InChIKeyTVRAWMUKPGMPSP-UHFFFAOYSA-N
XLogP4.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide (CID 164624327) is N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide is CCC12CC3CC(C1)CC(NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide?
The InChIKey is TVRAWMUKPGMPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O/c1-2-18-8-13-7-14(9-18)11-19(10-13,12-18)25-24-17(26)15-3-5-16(6-4-15)20(21,22)23/h3-6,13-14,25H,2,7-12H2,1H3,(H,24,26).
What are the key properties of N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide?
N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide has a molecular weight of 366.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 164624327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).