1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane

C13H18ClF3O — CID 6425640

IUPAC1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane
SMILESFC(F)(F)COC12CC3CC(CC(CCl)(C3)C1)C2
InChIInChI=1S/C13H18ClF3O/c14-7-11-2-9-1-10(3-11)5-12(4-9,6-11)18-8-13(15,16)17/h9-10H,1-8H2
InChIKeyYYRNGYOWJVICIO-UHFFFAOYSA-N
MW282.73 g/mol
LogP4.14
Rot. Bonds3

About 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane

1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane (PubChem CID 6425640) has the molecular formula C13H18ClF3O and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane.

Molecular Properties

Compound Name1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane
PubChem CID6425640
Molecular FormulaC13H18ClF3O
Molecular Weight282.73 g/mol
Exact Mass282.10
IUPAC Name1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane
SMILESFC(F)(F)COC12CC3CC(CC(CCl)(C3)C1)C2
InChIInChI=1S/C13H18ClF3O/c14-7-11-2-9-1-10(3-11)5-12(4-9,6-11)18-8-13(15,16)17/h9-10H,1-8H2
InChIKeyYYRNGYOWJVICIO-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane?
The IUPAC name of 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane (CID 6425640) is 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane.
What is the SMILES notation for 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane?
The canonical SMILES for 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane is FC(F)(F)COC12CC3CC(CC(CCl)(C3)C1)C2.
What is the InChIKey of 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane?
The InChIKey is YYRNGYOWJVICIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3O/c14-7-11-2-9-1-10(3-11)5-12(4-9,6-11)18-8-13(15,16)17/h9-10H,1-8H2.
What are the key properties of 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane?
1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane has a molecular weight of 282.73 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-(2,2,2-trifluoroethoxy)adamantane is sourced from PubChem (CID 6425640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).