2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate

C16H24F2O4 — CID 59602436

IUPAC2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate
SMILESCOC12CC3CC(OC)(C1)CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/C16H24F2O4/c1-13(17,18)10-22-12(19)14-4-11-5-15(7-14,20-2)9-16(6-11,8-14)21-3/h11H,4-10H2,1-3H3
InChIKeyBSERLSSVNJWSHZ-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.94
Rot. Bonds5

About 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate

2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate (PubChem CID 59602436) has the molecular formula C16H24F2O4 and a molecular weight of 318.36 g/mol. Its IUPAC name is 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate
PubChem CID59602436
Molecular FormulaC16H24F2O4
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate
SMILESCOC12CC3CC(OC)(C1)CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/C16H24F2O4/c1-13(17,18)10-22-12(19)14-4-11-5-15(7-14,20-2)9-16(6-11,8-14)21-3/h11H,4-10H2,1-3H3
InChIKeyBSERLSSVNJWSHZ-UHFFFAOYSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-Dimethyladamantane-1,3-diyl dioctanoate
CID 134691606
5,7-Dimethyladamantane-1,3-diyl dinonanoate
CID 134691620
(3-Hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20826508
(3,5-Dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21020828
(3,5,7-Trihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063629
[3-(1-Ethoxyethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57579420
[3-(Ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58003146
[3-(2,2,2-Trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58079106
[3-(2,2-Dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate
CID 58079118
3,3-Difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 58100646
3,3-Difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate
CID 58100670
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58108031

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate (CID 59602436) is 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate is COC12CC3CC(OC)(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.
What is the InChIKey of 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate?
The InChIKey is BSERLSSVNJWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O4/c1-13(17,18)10-22-12(19)14-4-11-5-15(7-14,20-2)9-16(6-11,8-14)21-3/h11H,4-10H2,1-3H3.
What are the key properties of 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate?
2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate has a molecular weight of 318.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate is sourced from PubChem (CID 59602436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).