N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide

C19H22F3NO — CID 142441722

IUPACN-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc(C2C3CC4CC(C3)CC2C4)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3NO/c20-19(21,22)18(24)23-10-11-1-3-14(4-2-11)17-15-6-12-5-13(8-15)9-16(17)7-12/h1-4,12-13,15-17H,5-10H2,(H,23,24)
InChIKeyOBDTXMYZABWSAQ-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.40
Rot. Bonds3

About N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 142441722) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID142441722
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC NameN-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc(C2C3CC4CC(C3)CC2C4)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3NO/c20-19(21,22)18(24)23-10-11-1-3-14(4-2-11)17-15-6-12-5-13(8-15)9-16(17)7-12/h1-4,12-13,15-17H,5-10H2,(H,23,24)
InChIKeyOBDTXMYZABWSAQ-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide (CID 142441722) is N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide is O=C(NCc1ccc(C2C3CC4CC(C3)CC2C4)cc1)C(F)(F)F.
What is the InChIKey of N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is OBDTXMYZABWSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c20-19(21,22)18(24)23-10-11-1-3-14(4-2-11)17-15-6-12-5-13(8-15)9-16(17)7-12/h1-4,12-13,15-17H,5-10H2,(H,23,24).
What are the key properties of N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 337.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142441722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).