tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C13H19F3O2 — CID 21053482

IUPACtert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-12(2,3)18-11(17)9-7-4-5-8(6-7)10(9)13(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyHEOAWKVFRQSBOV-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.55
Rot. Bonds1

About tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21053482) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21053482
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Nametert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-12(2,3)18-11(17)9-7-4-5-8(6-7)10(9)13(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyHEOAWKVFRQSBOV-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
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
rac-methyl (1R,2R,4S)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 165941625
ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933110
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
methyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 12204324
Methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 72819476
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21053482) is tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1C2CCC(C2)C1C(F)(F)F.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HEOAWKVFRQSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-12(2,3)18-11(17)9-7-4-5-8(6-7)10(9)13(14,15)16/h7-10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 264.29 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).