(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate

C14H18F2O3 — CID 149472743

IUPAC(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC4CC(O)(C1)C34C2
InChIInChI=1S/C14H18F2O3/c1-11(15,16)10(17)19-7-12-3-8-2-9-4-13(18,5-12)14(8,9)6-12/h8-9,18H,2-7H2,1H3
InChIKeyZBRHPSLWBFFUGI-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.13
Rot. Bonds3

About (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate

(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate (PubChem CID 149472743) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate
PubChem CID149472743
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC4CC(O)(C1)C34C2
InChIInChI=1S/C14H18F2O3/c1-11(15,16)10(17)19-7-12-3-8-2-9-4-13(18,5-12)14(8,9)6-12/h8-9,18H,2-7H2,1H3
InChIKeyZBRHPSLWBFFUGI-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158626237
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate?
The IUPAC name of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate (CID 149472743) is (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate?
The canonical SMILES for (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC4CC(O)(C1)C34C2.
What is the InChIKey of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate?
The InChIKey is ZBRHPSLWBFFUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-11(15,16)10(17)19-7-12-3-8-2-9-4-13(18,5-12)14(8,9)6-12/h8-9,18H,2-7H2,1H3.
What are the key properties of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate?
(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate has a molecular weight of 272.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 149472743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).