1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol

C12H11F13O — CID 20743869

IUPAC1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol
SMILESCC1C(C)C(F)(CF)C(F)(F)C(F)(C(O)(C(F)(F)F)C(F)(F)F)C1(F)F
InChIInChI=1S/C12H11F13O/c1-4-5(2)7(15,16)8(17,10(18,19)6(4,14)3-13)9(26,11(20,21)22)12(23,24)25/h4-5,26H,3H2,1-2H3
InChIKeyURQPAHRBLZKZCB-UHFFFAOYSA-N
MW418.19 g/mol
LogP4.78
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol (PubChem CID 20743869) has the molecular formula C12H11F13O and a molecular weight of 418.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol
PubChem CID20743869
Molecular FormulaC12H11F13O
Molecular Weight418.19 g/mol
Exact Mass418.06
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol
SMILESCC1C(C)C(F)(CF)C(F)(F)C(F)(C(O)(C(F)(F)F)C(F)(F)F)C1(F)F
InChIInChI=1S/C12H11F13O/c1-4-5(2)7(15,16)8(17,10(18,19)6(4,14)3-13)9(26,11(20,21)22)12(23,24)25/h4-5,26H,3H2,1-2H3
InChIKeyURQPAHRBLZKZCB-UHFFFAOYSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol (CID 20743869) is 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol is CC1C(C)C(F)(CF)C(F)(F)C(F)(C(O)(C(F)(F)F)C(F)(F)F)C1(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol?
The InChIKey is URQPAHRBLZKZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13O/c1-4-5(2)7(15,16)8(17,10(18,19)6(4,14)3-13)9(26,11(20,21)22)12(23,24)25/h4-5,26H,3H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol has a molecular weight of 418.19 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[1,2,2,3,6,6-hexafluoro-3-(fluoromethyl)-4,5-dimethylcyclohexyl]propan-2-ol is sourced from PubChem (CID 20743869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).