2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide

C18H21ClFNO — CID 2960483

IUPAC2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c19-15-6-14(1-2-16(15)20)21-17(22)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)
InChIKeyAVODMMZOBRTDDO-UHFFFAOYSA-N
MW321.82 g/mol
LogP5.02
Rot. Bonds3

About 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide

2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 2960483) has the molecular formula C18H21ClFNO and a molecular weight of 321.82 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID2960483
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC Name2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c19-15-6-14(1-2-16(15)20)21-17(22)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)
InChIKeyAVODMMZOBRTDDO-UHFFFAOYSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide (CID 2960483) is 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is AVODMMZOBRTDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO/c19-15-6-14(1-2-16(15)20)21-17(22)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22).
What are the key properties of 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide?
2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 321.82 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 2960483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).