2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H15F9O — CID 20743915

IUPAC2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C(CF)CC(F)(C(O)(C(F)(F)F)C(F)(F)F)C(F)C1C
InChIInChI=1S/C12H15F9O/c1-5-6(2)8(14)9(15,3-7(5)4-13)10(22,11(16,17)18)12(19,20)21/h5-8,22H,3-4H2,1-2H3
InChIKeyHBZHUBHIWPSQAQ-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.15
Rot. Bonds2

About 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 20743915) has the molecular formula C12H15F9O and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID20743915
Molecular FormulaC12H15F9O
Molecular Weight346.23 g/mol
Exact Mass346.10
IUPAC Name2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C(CF)CC(F)(C(O)(C(F)(F)F)C(F)(F)F)C(F)C1C
InChIInChI=1S/C12H15F9O/c1-5-6(2)8(14)9(15,3-7(5)4-13)10(22,11(16,17)18)12(19,20)21/h5-8,22H,3-4H2,1-2H3
InChIKeyHBZHUBHIWPSQAQ-UHFFFAOYSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 20743915) is 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1C(CF)CC(F)(C(O)(C(F)(F)F)C(F)(F)F)C(F)C1C.
What is the InChIKey of 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HBZHUBHIWPSQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O/c1-5-6(2)8(14)9(15,3-7(5)4-13)10(22,11(16,17)18)12(19,20)21/h5-8,22H,3-4H2,1-2H3.
What are the key properties of 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 346.23 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-difluoro-5-(fluoromethyl)-3,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 20743915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).