3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide

C18H25BrF3NO — CID 55533925

IUPAC3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide
SMILESO=C(NC1CCCCC1C(F)(F)F)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C18H25BrF3NO/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14-4-2-1-3-13(14)18(20,21)22/h11-14H,1-10H2,(H,23,24)
InChIKeyOPMXFZGRXSELHV-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.96
Rot. Bonds2

About 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide

3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide (PubChem CID 55533925) has the molecular formula C18H25BrF3NO and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide
PubChem CID55533925
Molecular FormulaC18H25BrF3NO
Molecular Weight408.30 g/mol
Exact Mass407.11
IUPAC Name3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide
SMILESO=C(NC1CCCCC1C(F)(F)F)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C18H25BrF3NO/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14-4-2-1-3-13(14)18(20,21)22/h11-14H,1-10H2,(H,23,24)
InChIKeyOPMXFZGRXSELHV-UHFFFAOYSA-N
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide 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 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide (CID 55533925) is 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide is O=C(NC1CCCCC1C(F)(F)F)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide?
The InChIKey is OPMXFZGRXSELHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrF3NO/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14-4-2-1-3-13(14)18(20,21)22/h11-14H,1-10H2,(H,23,24).
What are the key properties of 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide?
3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide has a molecular weight of 408.30 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(trifluoromethyl)cyclohexyl]adamantane-1-carboxamide is sourced from PubChem (CID 55533925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).