2-(1-adamantyl)propan-2-yl carbonofluoridate

C14H21FO2 — CID 13314569

IUPAC2-(1-adamantyl)propan-2-yl carbonofluoridate
SMILESCC(C)(OC(=O)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21FO2/c1-13(2,17-12(15)16)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,3-8H2,1-2H3
InChIKeyZAWMFTXLDDGDCI-UHFFFAOYSA-N
MW240.32 g/mol
LogP4.09
Rot. Bonds2

About 2-(1-adamantyl)propan-2-yl carbonofluoridate

2-(1-adamantyl)propan-2-yl carbonofluoridate (PubChem CID 13314569) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl carbonofluoridate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl carbonofluoridate
PubChem CID13314569
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name2-(1-adamantyl)propan-2-yl carbonofluoridate
SMILESCC(C)(OC(=O)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21FO2/c1-13(2,17-12(15)16)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,3-8H2,1-2H3
InChIKeyZAWMFTXLDDGDCI-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantyl fluoroformate
CID 64433
(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
(3-Fluoro-1-adamantyl) acetate
CID 21634592
(3-Methyl-1-adamantyl) 2,2,2-trifluoroacetate
CID 14435654
2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
2-(1-Adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 58823644
2-(1-Adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 71197642
(2-Propan-2-yl-2-adamantyl) carbonofluoridate
CID 89484056
2-(1-Adamantyl)propan-2-yl 2,2-difluoropropanoate
CID 91586468
1-Adamantylmethyl carbonofluoridate
CID 117862445
[2-(1-Adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate
CID 122663943

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl carbonofluoridate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl carbonofluoridate (CID 13314569) is 2-(1-adamantyl)propan-2-yl carbonofluoridate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl carbonofluoridate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl carbonofluoridate is CC(C)(OC(=O)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl carbonofluoridate?
The InChIKey is ZAWMFTXLDDGDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-13(2,17-12(15)16)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl carbonofluoridate?
2-(1-adamantyl)propan-2-yl carbonofluoridate has a molecular weight of 240.32 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl carbonofluoridate is sourced from PubChem (CID 13314569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).