1-adamantyl 2,2-difluoroacetate

C12H16F2O2 — CID 58225853

IUPAC1-adamantyl 2,2-difluoroacetate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)F
InChIInChI=1S/C12H16F2O2/c13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2
InChIKeyZHHFOHRFCXGLKX-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.76
Rot. Bonds2

About 1-adamantyl 2,2-difluoroacetate

1-adamantyl 2,2-difluoroacetate (PubChem CID 58225853) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoroacetate.

Molecular Properties

Compound Name1-adamantyl 2,2-difluoroacetate
PubChem CID58225853
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name1-adamantyl 2,2-difluoroacetate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)F
InChIInChI=1S/C12H16F2O2/c13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2
InChIKeyZHHFOHRFCXGLKX-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
1-adamantyl amino carbonate
CID 69008372
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
sodium;1-adamantyl acetate;hydride
CID 174617949
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
1-adamantyl but-3-ynoate
CID 21242153
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
N-(1-adamantyloxy)acetamide
CID 87737951
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-difluoroacetate?
The IUPAC name of 1-adamantyl 2,2-difluoroacetate (CID 58225853) is 1-adamantyl 2,2-difluoroacetate.
What is the SMILES notation for 1-adamantyl 2,2-difluoroacetate?
The canonical SMILES for 1-adamantyl 2,2-difluoroacetate is O=C(OC12CC3CC(CC(C3)C1)C2)C(F)F.
What is the InChIKey of 1-adamantyl 2,2-difluoroacetate?
The InChIKey is ZHHFOHRFCXGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2.
What are the key properties of 1-adamantyl 2,2-difluoroacetate?
1-adamantyl 2,2-difluoroacetate has a molecular weight of 230.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-difluoroacetate is sourced from PubChem (CID 58225853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).