N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide

C17H17F4NO — CID 3269571

IUPACN-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H17F4NO/c18-12-4-11(13(19)15(21)14(12)20)16(23)22-17-5-8-1-9(6-17)3-10(2-8)7-17/h4,8-10H,1-3,5-7H2,(H,22,23)
InChIKeyPYYCGLZGQQXDCS-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.94
Rot. Bonds2

About N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide

N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide (PubChem CID 3269571) has the molecular formula C17H17F4NO and a molecular weight of 327.32 g/mol. Its IUPAC name is N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide
PubChem CID3269571
Molecular FormulaC17H17F4NO
Molecular Weight327.32 g/mol
Exact Mass327.12
IUPAC NameN-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H17F4NO/c18-12-4-11(13(19)15(21)14(12)20)16(23)22-17-5-8-1-9(6-17)3-10(2-8)7-17/h4,8-10H,1-3,5-7H2,(H,22,23)
InChIKeyPYYCGLZGQQXDCS-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide?
The IUPAC name of N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide (CID 3269571) is N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide.
What is the SMILES notation for N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide?
The canonical SMILES for N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide?
The InChIKey is PYYCGLZGQQXDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NO/c18-12-4-11(13(19)15(21)14(12)20)16(23)22-17-5-8-1-9(6-17)3-10(2-8)7-17/h4,8-10H,1-3,5-7H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide?
N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide has a molecular weight of 327.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2,3,4,5-tetrafluorobenzamide is sourced from PubChem (CID 3269571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).