(5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

C12H19FO2 — CID 71270954

IUPAC(5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2C(F)CC1(C)C2(C)C
InChIInChI=1S/C12H19FO2/c1-7(14)15-10-5-8-9(13)6-12(10,4)11(8,2)3/h8-10H,5-6H2,1-4H3
InChIKeyXLMFFZWZEONBDR-UHFFFAOYSA-N
MW214.28 g/mol
LogP2.71
Rot. Bonds1

About (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

(5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 71270954) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
PubChem CID71270954
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name(5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2C(F)CC1(C)C2(C)C
InChIInChI=1S/C12H19FO2/c1-7(14)15-10-5-8-9(13)6-12(10,4)11(8,2)3/h8-10H,5-6H2,1-4H3
InChIKeyXLMFFZWZEONBDR-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 6950273
Isobornyl formate
CID 23623868
Isobornyl isovalerate
CID 76957121
Bornyl formate
CID 518472

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate (CID 71270954) is (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC1CC2C(F)CC1(C)C2(C)C.
What is the InChIKey of (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is XLMFFZWZEONBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-7(14)15-10-5-8-9(13)6-12(10,4)11(8,2)3/h8-10H,5-6H2,1-4H3.
What are the key properties of (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
(5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 214.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 71270954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).