1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol

C9H18F2O3 — CID 134566440

IUPAC1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol
SMILESCCC(C)(O)CCOCC(F)(F)CO
InChIInChI=1S/C9H18F2O3/c1-3-8(2,13)4-5-14-7-9(10,11)6-12/h12-13H,3-7H2,1-2H3
InChIKeyCWQUSSHUDVFCFC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.18
Rot. Bonds7

About 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol

1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol (PubChem CID 134566440) has the molecular formula C9H18F2O3 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol
PubChem CID134566440
Molecular FormulaC9H18F2O3
Molecular Weight212.24 g/mol
Exact Mass212.12
IUPAC Name1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol
SMILESCCC(C)(O)CCOCC(F)(F)CO
InChIInChI=1S/C9H18F2O3/c1-3-8(2,13)4-5-14-7-9(10,11)6-12/h12-13H,3-7H2,1-2H3
InChIKeyCWQUSSHUDVFCFC-UHFFFAOYSA-N
XLogP1.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4,4-Trifluoro-3-pentoxybutan-1-ol
CID 19905065
(2S,3S)-4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 59287962
(2R,3R)-4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 59287980
4-(Ethoxymethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 88533784
3-(1,1,2,3,3,3-Hexafluoropropoxy)-3-methylbutan-1-ol
CID 88558524
3-(3-Ethyl-2,2-difluoropentoxy)propane-1,2-diol
CID 88562619
2-Fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol
CID 88576781
2-fluoro-3-methyl-3-[(2R)-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)butoxy]-2-(trifluoromethyl)pentan-1-ol
CID 88869338
3-Methyl-3-[2-[5,6,6,6-tetrafluoro-2-methyl-5-(trifluoromethyl)hexan-2-yl]oxyethoxy]butan-1-ol
CID 89289919
2,4-Dimethyl-2-(2,2,2-trifluoroethoxymethyl)pentane-1,4-diol
CID 89554169
4-(1,1-Difluoroethyl)oxan-4-ol
CID 90124931
2,2-Difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol
CID 90321046

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol?
The IUPAC name of 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol (CID 134566440) is 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol.
What is the SMILES notation for 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol?
The canonical SMILES for 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol is CCC(C)(O)CCOCC(F)(F)CO.
What is the InChIKey of 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol?
The InChIKey is CWQUSSHUDVFCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O3/c1-3-8(2,13)4-5-14-7-9(10,11)6-12/h12-13H,3-7H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol?
1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol has a molecular weight of 212.24 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-3-hydroxypropoxy)-3-methylpentan-3-ol is sourced from PubChem (CID 134566440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).