1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol

C13H15F6NOS — CID 87696629

IUPAC1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)sc1C(O)(F)C(F)F
InChIInChI=1S/C13H15F6NOS/c1-6-9(12(16,21)11(14)15)22-10(20-6)7-2-4-8(5-3-7)13(17,18)19/h7-8,11,21H,2-5H2,1H3
InChIKeyXMRLGBFESKIGDM-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.67
Rot. Bonds3

About 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol

1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol (PubChem CID 87696629) has the molecular formula C13H15F6NOS and a molecular weight of 347.32 g/mol. Its IUPAC name is 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol
PubChem CID87696629
Molecular FormulaC13H15F6NOS
Molecular Weight347.32 g/mol
Exact Mass347.08
IUPAC Name1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)sc1C(O)(F)C(F)F
InChIInChI=1S/C13H15F6NOS/c1-6-9(12(16,21)11(14)15)22-10(20-6)7-2-4-8(5-3-7)13(17,18)19/h7-8,11,21H,2-5H2,1H3
InChIKeyXMRLGBFESKIGDM-UHFFFAOYSA-N
XLogP4.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol (CID 87696629) is 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol is Cc1nc(C2CCC(C(F)(F)F)CC2)sc1C(O)(F)C(F)F.
What is the InChIKey of 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is XMRLGBFESKIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NOS/c1-6-9(12(16,21)11(14)15)22-10(20-6)7-2-4-8(5-3-7)13(17,18)19/h7-8,11,21H,2-5H2,1H3.
What are the key properties of 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 347.32 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoro-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 87696629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).