3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate

C14H19F2O4- — CID 140669901

IUPAC3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C14H20F2O4/c1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8/h7-11H,3-6H2,1-2H3,(H,18,19)/p-1
InChIKeyKOJCKSBSMVTREI-UHFFFAOYSA-M
MW289.30 g/mol
LogP1.38
Rot. Bonds5

About 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate

3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate (PubChem CID 140669901) has the molecular formula C14H19F2O4- and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
PubChem CID140669901
Molecular FormulaC14H19F2O4-
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C14H20F2O4/c1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8/h7-11H,3-6H2,1-2H3,(H,18,19)/p-1
InChIKeyKOJCKSBSMVTREI-UHFFFAOYSA-M
XLogP1.38
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933110
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(2,4-Diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608163
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771656
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553
[1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053321
Tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21053482

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate (CID 140669901) is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate?
The InChIKey is KOJCKSBSMVTREI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F2O4/c1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8/h7-11H,3-6H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate?
3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate has a molecular weight of 289.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 140669901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).