(2-propan-2-yl-2-adamantyl) carbonofluoridate

C14H21FO2 — CID 89484056

IUPAC(2-propan-2-yl-2-adamantyl) carbonofluoridate
SMILESCC(C)C1(OC(=O)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H21FO2/c1-8(2)14(17-13(15)16)11-4-9-3-10(6-11)7-12(14)5-9/h8-12H,3-7H2,1-2H3
InChIKeyGITFDCJVZZNHFG-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.94
Rot. Bonds2

About (2-propan-2-yl-2-adamantyl) carbonofluoridate

(2-propan-2-yl-2-adamantyl) carbonofluoridate (PubChem CID 89484056) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) carbonofluoridate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) carbonofluoridate
PubChem CID89484056
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name(2-propan-2-yl-2-adamantyl) carbonofluoridate
SMILESCC(C)C1(OC(=O)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H21FO2/c1-8(2)14(17-13(15)16)11-4-9-3-10(6-11)7-12(14)5-9/h8-12H,3-7H2,1-2H3
InChIKeyGITFDCJVZZNHFG-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-2-adamantyl) carbonofluoridate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) carbonofluoridate (CID 89484056) is (2-propan-2-yl-2-adamantyl) carbonofluoridate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) carbonofluoridate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) carbonofluoridate is CC(C)C1(OC(=O)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) carbonofluoridate?
The InChIKey is GITFDCJVZZNHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-8(2)14(17-13(15)16)11-4-9-3-10(6-11)7-12(14)5-9/h8-12H,3-7H2,1-2H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) carbonofluoridate?
(2-propan-2-yl-2-adamantyl) carbonofluoridate has a molecular weight of 240.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) carbonofluoridate is sourced from PubChem (CID 89484056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).