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

C13H14F6INOS — CID 87696384

IUPAC2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)sc1C(O)(I)C(F)(F)F
InChIInChI=1S/C13H14F6INOS/c1-6-9(11(20,22)13(17,18)19)23-10(21-6)7-2-4-8(5-3-7)12(14,15)16/h7-8,22H,2-5H2,1H3
InChIKeyBVGISIAMWRRPGF-UHFFFAOYSA-N
MW473.22 g/mol
LogP5.43
Rot. Bonds2

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

2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol (PubChem CID 87696384) has the molecular formula C13H14F6INOS and a molecular weight of 473.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol
PubChem CID87696384
Molecular FormulaC13H14F6INOS
Molecular Weight473.22 g/mol
Exact Mass472.97
IUPAC Name2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)sc1C(O)(I)C(F)(F)F
InChIInChI=1S/C13H14F6INOS/c1-6-9(11(20,22)13(17,18)19)23-10(21-6)7-2-4-8(5-3-7)12(14,15)16/h7-8,22H,2-5H2,1H3
InChIKeyBVGISIAMWRRPGF-UHFFFAOYSA-N
XLogP5.43
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.22
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol (CID 87696384) is 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol is Cc1nc(C2CCC(C(F)(F)F)CC2)sc1C(O)(I)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is BVGISIAMWRRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6INOS/c1-6-9(11(20,22)13(17,18)19)23-10(21-6)7-2-4-8(5-3-7)12(14,15)16/h7-8,22H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol?
2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 473.22 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-iodo-1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 87696384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).