1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol

C10H10F12O3 — CID 59911895

IUPAC1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol
SMILESCC(O)COC(CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F12O3/c1-4(23)2-25-6(9(17,18)19,10(20,21)22)3-5(24,7(11,12)13)8(14,15)16/h4,23-24H,2-3H2,1H3
InChIKeyWBYLHDNIAFSJAC-UHFFFAOYSA-N
MW406.16 g/mol
LogP3.49
Rot. Bonds5

About 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol

1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol (PubChem CID 59911895) has the molecular formula C10H10F12O3 and a molecular weight of 406.16 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol
PubChem CID59911895
Molecular FormulaC10H10F12O3
Molecular Weight406.16 g/mol
Exact Mass406.04
IUPAC Name1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol
SMILESCC(O)COC(CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F12O3/c1-4(23)2-25-6(9(17,18)19,10(20,21)22)3-5(24,7(11,12)13)8(14,15)16/h4,23-24H,2-3H2,1H3
InChIKeyWBYLHDNIAFSJAC-UHFFFAOYSA-N
XLogP3.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol (CID 59911895) is 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol is CC(O)COC(CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol?
The InChIKey is WBYLHDNIAFSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F12O3/c1-4(23)2-25-6(9(17,18)19,10(20,21)22)3-5(24,7(11,12)13)8(14,15)16/h4,23-24H,2-3H2,1H3.
What are the key properties of 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol?
1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol has a molecular weight of 406.16 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 59911895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).