2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate

C14H21FO2 — CID 123158155

IUPAC2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate
SMILESC=C1CC2CC(CCC(=O)OCCF)CC1C2
InChIInChI=1S/C14H21FO2/c1-10-6-12-7-11(8-13(10)9-12)2-3-14(16)17-5-4-15/h11-13H,1-9H2
InChIKeyHBUVTWCSWRZXCB-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.27
Rot. Bonds5

About 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate

2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate (PubChem CID 123158155) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate.

Molecular Properties

Compound Name2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate
PubChem CID123158155
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate
SMILESC=C1CC2CC(CCC(=O)OCCF)CC1C2
InChIInChI=1S/C14H21FO2/c1-10-6-12-7-11(8-13(10)9-12)2-3-14(16)17-5-4-15/h11-13H,1-9H2
InChIKeyHBUVTWCSWRZXCB-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl 2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate
CID 178021561
cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate
CID 178021733
ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 67078078
Ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 67078080
Ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate
CID 141038207
ethyl (1S,5S,6E)-5-methyl-6-(tributylstannylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 9983325
ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate
CID 10465652
ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate
CID 101495229
Methyl 8-methylidenebicyclo[3.2.1]octane-3-carboxylate
CID 129897420

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate?
The IUPAC name of 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate (CID 123158155) is 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate.
What is the SMILES notation for 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate?
The canonical SMILES for 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate is C=C1CC2CC(CCC(=O)OCCF)CC1C2.
What is the InChIKey of 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate?
The InChIKey is HBUVTWCSWRZXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-10-6-12-7-11(8-13(10)9-12)2-3-14(16)17-5-4-15/h11-13H,1-9H2.
What are the key properties of 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate?
2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate has a molecular weight of 240.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate is sourced from PubChem (CID 123158155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).