[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate

C12H14ClF3O2 — CID 102065665

IUPAC[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1C2C[C@@H]3C[C@H](C2)CC1(Cl)C3)C(F)(F)F
InChIInChI=1S/C12H14ClF3O2/c13-11-4-6-1-7(5-11)3-8(2-6)9(11)18-10(17)12(14,15)16/h6-9H,1-5H2/t6-,7+,8?,9?,11?
InChIKeyNLFIRVAGLAXKEB-CDYFZKBCSA-N
MW282.69 g/mol
LogP3.28
Rot. Bonds1

About [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate

[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate (PubChem CID 102065665) has the molecular formula C12H14ClF3O2 and a molecular weight of 282.69 g/mol. Its IUPAC name is [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate
PubChem CID102065665
Molecular FormulaC12H14ClF3O2
Molecular Weight282.69 g/mol
Exact Mass282.06
IUPAC Name[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1C2C[C@@H]3C[C@H](C2)CC1(Cl)C3)C(F)(F)F
InChIInChI=1S/C12H14ClF3O2/c13-11-4-6-1-7(5-11)3-8(2-6)9(11)18-10(17)12(14,15)16/h6-9H,1-5H2/t6-,7+,8?,9?,11?
InChIKeyNLFIRVAGLAXKEB-CDYFZKBCSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate (CID 102065665) is [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate is O=C(OC1C2C[C@@H]3C[C@H](C2)CC1(Cl)C3)C(F)(F)F.
What is the InChIKey of [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate?
The InChIKey is NLFIRVAGLAXKEB-CDYFZKBCSA-N. The full InChI is InChI=1S/C12H14ClF3O2/c13-11-4-6-1-7(5-11)3-8(2-6)9(11)18-10(17)12(14,15)16/h6-9H,1-5H2/t6-,7+,8?,9?,11?.
What are the key properties of [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate?
[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate has a molecular weight of 282.69 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102065665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).