2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide

C19H22F3NO — CID 2741122

IUPAC2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO/c20-19(21,22)15-1-3-16(4-2-15)23-17(24)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,23,24)
InChIKeyKRZABNXWQGQIJF-UHFFFAOYSA-N
MW337.38 g/mol
LogP5.25
Rot. Bonds3

About 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide

2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 2741122) has the molecular formula C19H22F3NO and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID2741122
Molecular FormulaC19H22F3NO
Molecular Weight337.38 g/mol
Exact Mass337.17
IUPAC Name2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO/c20-19(21,22)15-1-3-16(4-2-15)23-17(24)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,23,24)
InChIKeyKRZABNXWQGQIJF-UHFFFAOYSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 55.25
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-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 2741122) is 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KRZABNXWQGQIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c20-19(21,22)15-1-3-16(4-2-15)23-17(24)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,23,24).
What are the key properties of 2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(1-adamantyl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 337.38 g/mol, XLogP of 5.25, 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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2741122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).