1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol

C7H11F5O2 — CID 58589810

IUPAC1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol
SMILESCCC(C)(O)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C7H11F5O2/c1-3-5(2,14)6(8,9)4(13)7(10,11)12/h4,13-14H,3H2,1-2H3
InChIKeyJOPCZWZZRNOQQQ-UHFFFAOYSA-N
MW222.15 g/mol
LogP1.71
Rot. Bonds3

About 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol

1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol (PubChem CID 58589810) has the molecular formula C7H11F5O2 and a molecular weight of 222.15 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol
PubChem CID58589810
Molecular FormulaC7H11F5O2
Molecular Weight222.15 g/mol
Exact Mass222.07
IUPAC Name1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol
SMILESCCC(C)(O)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C7H11F5O2/c1-3-5(2,14)6(8,9)4(13)7(10,11)12/h4,13-14H,3H2,1-2H3
InChIKeyJOPCZWZZRNOQQQ-UHFFFAOYSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1-Trifluoro-5,5-dimethyl-2-(trifluoromethyl)hexane-2,4-diol
CID 36949
1,1,1-Trifluoro-2-(trifluoromethyl)-2,4-pentanediol
CID 118191
1,1,1-Trifluoro-4-methoxy-4-methylpentan-2-ol
CID 106676154
(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol
CID 164673562
3,3-Di-(hydroxymethyl)-1,1,1-trifluorohexan-2-ol
CID 15021953
1,1,1-Trifluoro-2-(trifluoromethyl)hexane-2,4-diol
CID 18454849
1,1,1-Trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol
CID 18454851
1,1,1-Trifluoro-3-(trifluoromethyl)hexan-2-ol
CID 21344867
3-(Trifluoromethyl)heptane-3,5-diol
CID 22887510
1,1,1,2,2,6,6,7,7-Nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol
CID 57138740
1,3,5-Trifluoro-2-(fluoromethyl)pentane-2,4-diol
CID 57209503
1,1,1,2,6,6,7,7-Octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol
CID 57279860

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol?
The IUPAC name of 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol (CID 58589810) is 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol is CCC(C)(O)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol?
The InChIKey is JOPCZWZZRNOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5O2/c1-3-5(2,14)6(8,9)4(13)7(10,11)12/h4,13-14H,3H2,1-2H3.
What are the key properties of 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol?
1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol has a molecular weight of 222.15 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-4-methylhexane-2,4-diol is sourced from PubChem (CID 58589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).