(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate

C13H17F5O2 — CID 91700645

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C13H17F5O2/c1-10(2)7-4-5-11(10,3)8(6-7)20-9(19)12(14,15)13(16,17)18/h7-8H,4-6H2,1-3H3
InChIKeyYAHWCTNCIHKPIS-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.94
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91700645) has the molecular formula C13H17F5O2 and a molecular weight of 300.27 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91700645
Molecular FormulaC13H17F5O2
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C13H17F5O2/c1-10(2)7-4-5-11(10,3)8(6-7)20-9(19)12(14,15)13(16,17)18/h7-8H,4-6H2,1-3H3
InChIKeyYAHWCTNCIHKPIS-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Bornyl acetate, (-)-
CID 93009
Isobornyl propionate
CID 23617864
Borneol propionate
CID 89306
Isobornyl acetate
CID 637531
1,3,3-Trimethyl-2-norbornanyl acetate
CID 107217
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448
Isobornyl 2-methylbutyrate
CID 22082179
Isobornyl isovalerate
CID 76957121
Bornyl isovalerate
CID 23623651
Isobornyl isobutyrate
CID 174490
Bornyl butyrate
CID 76966069

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate (CID 91700645) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate is CC1(C)C2CCC1(C)C(OC(=O)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is YAHWCTNCIHKPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O2/c1-10(2)7-4-5-11(10,3)8(6-7)20-9(19)12(14,15)13(16,17)18/h7-8H,4-6H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 300.27 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91700645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).