prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate

C13H17F3O4 — CID 158249913

IUPACprop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=CC(=O)O.O=C(OCC(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C10H13F3O2.C3H4O2/c11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6;1-2-3(4)5/h6-8H,1-5H2;2H,1H2,(H,4,5)
InChIKeyGGOXHJLLTJUGSD-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.79
Rot. Bonds3

About prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate

prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158249913) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158249913
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Nameprop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=CC(=O)O.O=C(OCC(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C10H13F3O2.C3H4O2/c11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6;1-2-3(4)5/h6-8H,1-5H2;2H,1H2,(H,4,5)
InChIKeyGGOXHJLLTJUGSD-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
CID 87656005
(1R,2S,4S)-N,N-bis(prop-2-enyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11894734
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
2,2,2-trifluoroethyl N-(2-bicyclo[2.2.1]heptanylmethyl)carbamate
CID 62734672
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone
CID 130494478
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91226462

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate (CID 158249913) is prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate is C=CC(=O)O.O=C(OCC(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GGOXHJLLTJUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2.C3H4O2/c11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6;1-2-3(4)5/h6-8H,1-5H2;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate?
prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158249913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).