3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide

C17H18BrF2NO — CID 4129414

IUPAC3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H18BrF2NO/c18-17-7-10-3-11(8-17)6-16(5-10,9-17)15(22)21-14-2-1-12(19)4-13(14)20/h1-2,4,10-11H,3,5-9H2,(H,21,22)
InChIKeyJFPHNTGGZJNCGH-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.64
Rot. Bonds2

About 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide

3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide (PubChem CID 4129414) has the molecular formula C17H18BrF2NO and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide
PubChem CID4129414
Molecular FormulaC17H18BrF2NO
Molecular Weight370.24 g/mol
Exact Mass369.05
IUPAC Name3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H18BrF2NO/c18-17-7-10-3-11(8-17)6-16(5-10,9-17)15(22)21-14-2-1-12(19)4-13(14)20/h1-2,4,10-11H,3,5-9H2,(H,21,22)
InChIKeyJFPHNTGGZJNCGH-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide (CID 4129414) is 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(F)cc1F)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide?
The InChIKey is JFPHNTGGZJNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2NO/c18-17-7-10-3-11(8-17)6-16(5-10,9-17)15(22)21-14-2-1-12(19)4-13(14)20/h1-2,4,10-11H,3,5-9H2,(H,21,22).
What are the key properties of 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide?
3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide has a molecular weight of 370.24 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4129414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).