1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone

C18H20ClFO — CID 103047976

IUPAC1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone
SMILESO=C(Cc1cc(Cl)ccc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20ClFO/c19-15-1-2-16(20)14(6-15)7-17(21)18-8-11-3-12(9-18)5-13(4-11)10-18/h1-2,6,11-13H,3-5,7-10H2
InChIKeyIYSRBDZHYVAFLF-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.81
Rot. Bonds3

About 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone

1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone (PubChem CID 103047976) has the molecular formula C18H20ClFO and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone
PubChem CID103047976
Molecular FormulaC18H20ClFO
Molecular Weight306.81 g/mol
Exact Mass306.12
IUPAC Name1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone
SMILESO=C(Cc1cc(Cl)ccc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20ClFO/c19-15-1-2-16(20)14(6-15)7-17(21)18-8-11-3-12(9-18)5-13(4-11)10-18/h1-2,6,11-13H,3-5,7-10H2
InChIKeyIYSRBDZHYVAFLF-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone (CID 103047976) is 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone is O=C(Cc1cc(Cl)ccc1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone?
The InChIKey is IYSRBDZHYVAFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO/c19-15-1-2-16(20)14(6-15)7-17(21)18-8-11-3-12(9-18)5-13(4-11)10-18/h1-2,6,11-13H,3-5,7-10H2.
What are the key properties of 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone?
1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone has a molecular weight of 306.81 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 103047976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).