1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol

C13H14F12O — CID 23534663

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol
SMILESCC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F12O/c1-8(10(14,15)16,11(17,18)19)6-2-4-7(5-3-6)9(26,12(20,21)22)13(23,24)25/h6-7,26H,2-5H2,1H3
InChIKeyGAJMPKKXVLNGPJ-UHFFFAOYSA-N
MW414.23 g/mol
LogP5.78
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol (PubChem CID 23534663) has the molecular formula C13H14F12O and a molecular weight of 414.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol
PubChem CID23534663
Molecular FormulaC13H14F12O
Molecular Weight414.23 g/mol
Exact Mass414.09
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol
SMILESCC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F12O/c1-8(10(14,15)16,11(17,18)19)6-2-4-7(5-3-6)9(26,12(20,21)22)13(23,24)25/h6-7,26H,2-5H2,1H3
InChIKeyGAJMPKKXVLNGPJ-UHFFFAOYSA-N
XLogP5.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.23
LogP ≤ 55.78
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-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol (CID 23534663) is 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol is CC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol?
The InChIKey is GAJMPKKXVLNGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F12O/c1-8(10(14,15)16,11(17,18)19)6-2-4-7(5-3-6)9(26,12(20,21)22)13(23,24)25/h6-7,26H,2-5H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol has a molecular weight of 414.23 g/mol, XLogP of 5.78, 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-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-ol is sourced from PubChem (CID 23534663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).