4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C13H14F3NO2S — CID 20755044

IUPAC4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(c3nc(C(F)(F)F)cs3)(CC1)CC2
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)8-7-20-9(17-8)11-1-4-12(5-2-11,6-3-11)10(18)19/h7H,1-6H2,(H,18,19)
InChIKeyCHYMLHUCINSYNH-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.84
Rot. Bonds2

About 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 20755044) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID20755044
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(c3nc(C(F)(F)F)cs3)(CC1)CC2
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)8-7-20-9(17-8)11-1-4-12(5-2-11,6-3-11)10(18)19/h7H,1-6H2,(H,18,19)
InChIKeyCHYMLHUCINSYNH-UHFFFAOYSA-N
XLogP3.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 20755044) is 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(c3nc(C(F)(F)F)cs3)(CC1)CC2.
What is the InChIKey of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is CHYMLHUCINSYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)8-7-20-9(17-8)11-1-4-12(5-2-11,6-3-11)10(18)19/h7H,1-6H2,(H,18,19).
What are the key properties of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 20755044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).