1,1,5-trifluoro-3-methylpentane-2,4-diol

C6H11F3O2 — CID 87694128

IUPAC1,1,5-trifluoro-3-methylpentane-2,4-diol
SMILESCC(C(O)CF)C(O)C(F)F
InChIInChI=1S/C6H11F3O2/c1-3(4(10)2-7)5(11)6(8)9/h3-6,10-11H,2H2,1H3
InChIKeyHAHKHIJUOYAZJO-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.58
Rot. Bonds4

About 1,1,5-trifluoro-3-methylpentane-2,4-diol

1,1,5-trifluoro-3-methylpentane-2,4-diol (PubChem CID 87694128) has the molecular formula C6H11F3O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is 1,1,5-trifluoro-3-methylpentane-2,4-diol.

Molecular Properties

Compound Name1,1,5-trifluoro-3-methylpentane-2,4-diol
PubChem CID87694128
Molecular FormulaC6H11F3O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name1,1,5-trifluoro-3-methylpentane-2,4-diol
SMILESCC(C(O)CF)C(O)C(F)F
InChIInChI=1S/C6H11F3O2/c1-3(4(10)2-7)5(11)6(8)9/h3-6,10-11H,2H2,1H3
InChIKeyHAHKHIJUOYAZJO-UHFFFAOYSA-N
XLogP0.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,5-trifluoro-3-methylpentane-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

(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429
1,3-difluoroheptane-2,6-diol
CID 91148334
4-methylhexane-1,2,3,5,6-pentol
CID 157441175
(2R)-1,1-difluoro-4-methylpentan-2-ol
CID 171795425
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
acetyl fluoride;1-fluoro-3-(methylamino)butan-2-ol
CID 54155867
1-fluoroethanol;rutherfordium
CID 58987118
(2S,3R)-2-fluoro-5-methylhexane-1,3-diol
CID 134933849
(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol
CID 101070481
2,4-dimethyloctane-3,5-diol
CID 164810304
(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol
CID 122598663
aluminum propan-2-ol
CID 18462529

Frequently Asked Questions

What is the IUPAC name of 1,1,5-trifluoro-3-methylpentane-2,4-diol?
The IUPAC name of 1,1,5-trifluoro-3-methylpentane-2,4-diol (CID 87694128) is 1,1,5-trifluoro-3-methylpentane-2,4-diol.
What is the SMILES notation for 1,1,5-trifluoro-3-methylpentane-2,4-diol?
The canonical SMILES for 1,1,5-trifluoro-3-methylpentane-2,4-diol is CC(C(O)CF)C(O)C(F)F.
What is the InChIKey of 1,1,5-trifluoro-3-methylpentane-2,4-diol?
The InChIKey is HAHKHIJUOYAZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2/c1-3(4(10)2-7)5(11)6(8)9/h3-6,10-11H,2H2,1H3.
What are the key properties of 1,1,5-trifluoro-3-methylpentane-2,4-diol?
1,1,5-trifluoro-3-methylpentane-2,4-diol has a molecular weight of 172.15 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trifluoro-3-methylpentane-2,4-diol is sourced from PubChem (CID 87694128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).