2-adamantyl-(2,4,5-trifluorophenyl)methanone

C17H17F3O — CID 103301437

IUPAC2-adamantyl-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H17F3O/c18-13-7-15(20)14(19)6-12(13)17(21)16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16H,1-5H2
InChIKeyAYYRWQKTPSISOE-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.36
Rot. Bonds2

About 2-adamantyl-(2,4,5-trifluorophenyl)methanone

2-adamantyl-(2,4,5-trifluorophenyl)methanone (PubChem CID 103301437) has the molecular formula C17H17F3O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-adamantyl-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name2-adamantyl-(2,4,5-trifluorophenyl)methanone
PubChem CID103301437
Molecular FormulaC17H17F3O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name2-adamantyl-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H17F3O/c18-13-7-15(20)14(19)6-12(13)17(21)16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16H,1-5H2
InChIKeyAYYRWQKTPSISOE-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of 2-adamantyl-(2,4,5-trifluorophenyl)methanone (CID 103301437) is 2-adamantyl-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for 2-adamantyl-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for 2-adamantyl-(2,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)cc1F)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl-(2,4,5-trifluorophenyl)methanone?
The InChIKey is AYYRWQKTPSISOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O/c18-13-7-15(20)14(19)6-12(13)17(21)16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16H,1-5H2.
What are the key properties of 2-adamantyl-(2,4,5-trifluorophenyl)methanone?
2-adamantyl-(2,4,5-trifluorophenyl)methanone has a molecular weight of 294.32 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 103301437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).