1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol

C13H19F6NO2 — CID 90951358

IUPAC1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol
SMILESCC1CC(C(C)(O)C(F)(F)F)CC(C(C)(N=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F6NO2/c1-7-4-8(10(2,20-22)12(14,15)16)6-9(5-7)11(3,21)13(17,18)19/h7-9,21H,4-6H2,1-3H3
InChIKeyOGBWRGPWKVLKFT-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.44
Rot. Bonds3

About 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol

1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol (PubChem CID 90951358) has the molecular formula C13H19F6NO2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol
PubChem CID90951358
Molecular FormulaC13H19F6NO2
Molecular Weight335.29 g/mol
Exact Mass335.13
IUPAC Name1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol
SMILESCC1CC(C(C)(O)C(F)(F)F)CC(C(C)(N=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F6NO2/c1-7-4-8(10(2,20-22)12(14,15)16)6-9(5-7)11(3,21)13(17,18)19/h7-9,21H,4-6H2,1-3H3
InChIKeyOGBWRGPWKVLKFT-UHFFFAOYSA-N
XLogP4.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol (CID 90951358) is 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol is CC1CC(C(C)(O)C(F)(F)F)CC(C(C)(N=O)C(F)(F)F)C1.
What is the InChIKey of 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol?
The InChIKey is OGBWRGPWKVLKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO2/c1-7-4-8(10(2,20-22)12(14,15)16)6-9(5-7)11(3,21)13(17,18)19/h7-9,21H,4-6H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol?
1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol has a molecular weight of 335.29 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-methyl-5-(1,1,1-trifluoro-2-nitrosopropan-2-yl)cyclohexyl]propan-2-ol is sourced from PubChem (CID 90951358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).