8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate

C14H20F2O2 — CID 90712899

IUPAC8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CC2CC1C1CCCC21
InChIInChI=1S/C14H20F2O2/c1-14(15,16)13(17)18-7-9-5-8-6-12(9)11-4-2-3-10(8)11/h8-12H,2-7H2,1H3
InChIKeyMTPXTCFROVQERY-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.26
Rot. Bonds3

About 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate

8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate (PubChem CID 90712899) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate
PubChem CID90712899
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CC2CC1C1CCCC21
InChIInChI=1S/C14H20F2O2/c1-14(15,16)13(17)18-7-9-5-8-6-12(9)11-4-2-3-10(8)11/h8-12H,2-7H2,1H3
InChIKeyMTPXTCFROVQERY-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,7-Methano-1H-indenemethanol, octahydro-, acetate
CID 161675
4,7-Methano-1H-indene-2-methanol, octahydro-, 2-acetate
CID 115844
4,7-Methano-1H-indene-2-carboxylic acid, octahydro-, ethyl ester
CID 109169
4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
Octahydro-4,7-methano-1H-indene-2-methanol acetate
CID 121494090
ethyl (1R,6S,7R)-tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 127024437
2-Norbornanemethanol, heptafluorobutyrate
CID 91694396
2-Norbornanemethanol, pentafluoropropionate
CID 91694397
(-)-Isolongifolol, heptafluorobutyrate
CID 91704353
(-)-Isolongifolol, pentafluoropropionate
CID 91704354
(-)-Isolongifolol, trifluoroacetate
CID 91704355
Octahydro-4,7-methano-1H-indene-5-methyl acetate
CID 102269130

Frequently Asked Questions

What is the IUPAC name of 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate?
The IUPAC name of 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate (CID 90712899) is 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate.
What is the SMILES notation for 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate?
The canonical SMILES for 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1CC2CC1C1CCCC21.
What is the InChIKey of 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate?
The InChIKey is MTPXTCFROVQERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-14(15,16)13(17)18-7-9-5-8-6-12(9)11-4-2-3-10(8)11/h8-12H,2-7H2,1H3.
What are the key properties of 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate?
8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate has a molecular weight of 258.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate is sourced from PubChem (CID 90712899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).