3-chloro-1,1,1-trifluoropropan-2-ol;hydrate

C3H6ClF3O2 — CID 172788592

IUPAC3-chloro-1,1,1-trifluoropropan-2-ol;hydrate
SMILESO.OC(CCl)C(F)(F)F
InChIInChI=1S/C3H4ClF3O.H2O/c4-1-2(8)3(5,6)7;/h2,8H,1H2;1H2
InChIKeyPGCSEZVVKZUSKU-UHFFFAOYSA-N
MW166.53 g/mol
LogP0.32
Rot. Bonds1

About 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate

3-chloro-1,1,1-trifluoropropan-2-ol;hydrate (PubChem CID 172788592) has the molecular formula C3H6ClF3O2 and a molecular weight of 166.53 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluoropropan-2-ol;hydrate
PubChem CID172788592
Molecular FormulaC3H6ClF3O2
Molecular Weight166.53 g/mol
Exact Mass166.00
IUPAC Name3-chloro-1,1,1-trifluoropropan-2-ol;hydrate
SMILESO.OC(CCl)C(F)(F)F
InChIInChI=1S/C3H4ClF3O.H2O/c4-1-2(8)3(5,6)7;/h2,8H,1H2;1H2
InChIKeyPGCSEZVVKZUSKU-UHFFFAOYSA-N
XLogP0.32
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.53
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1,1,1,5,5,5-hexafluoropentane-2,4-diol
CID 135017833
tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc
CID 5231417
(2S)-3-amino-1,1,1-trifluoropropan-2-ol
CID 2779001
(4R)-5,5,5-trifluoro-4-hydroxypentanenitrile
CID 10725545
4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
CID 142227153
2-chloro-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103881683
(2S)-4-amino-1,1,1-trifluorobutan-2-ol
CID 51886728
(2R)-1,1,1-trifluoropentan-2-ol
CID 13299815
(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-ol
CID 58361159
1,1,1-trifluoro-3-(hydroxyamino)propan-2-ol
CID 18071378
3-chloro-1,1,1,2-tetrafluoropropane
CID 166072722
4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane
CID 21459329

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate?
The IUPAC name of 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate (CID 172788592) is 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate.
What is the SMILES notation for 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate?
The canonical SMILES for 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate is O.OC(CCl)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate?
The InChIKey is PGCSEZVVKZUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClF3O.H2O/c4-1-2(8)3(5,6)7;/h2,8H,1H2;1H2.
What are the key properties of 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate?
3-chloro-1,1,1-trifluoropropan-2-ol;hydrate has a molecular weight of 166.53 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluoropropan-2-ol;hydrate is sourced from PubChem (CID 172788592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).