2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C12H17F3O3 — CID 62739889

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCOCC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C12H17F3O3/c13-12(14,15)7-18-4-3-11(10(16)17)6-8-1-2-9(11)5-8/h8-9H,1-7H2,(H,16,17)
InChIKeyURFZPWGOJJOQOQ-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 62739889) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID62739889
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCOCC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C12H17F3O3/c13-12(14,15)7-18-4-3-11(10(16)17)6-8-1-2-9(11)5-8/h8-9H,1-7H2,(H,16,17)
InChIKeyURFZPWGOJJOQOQ-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 58823493
rac-(1R,2S,4R)-6,6-difluorobicyclo(2.2.1)heptane-2-carboxylic acid
CID 145874591
2-(Bicyclo(2.2.1)heptan-2-yl)-2,2-difluoroacetic acid
CID 165696872
6-Oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 165942125
rac-(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 165942698
rac-(1R,2R,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 165945124
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid
CID 23237321
5,6-Dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20593713
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 62739889) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(CCOCC(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is URFZPWGOJJOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c13-12(14,15)7-18-4-3-11(10(16)17)6-8-1-2-9(11)5-8/h8-9H,1-7H2,(H,16,17).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 62739889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).