(3R)-4,4,4-trichlorobutane-1,3-diol

C4H7Cl3O2 — CID 11469607

IUPAC(3R)-4,4,4-trichlorobutane-1,3-diol
SMILESOCC[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2/t3-/m1/s1
InChIKeyBOHAPDGJDQDLPC-GSVOUGTGSA-N
MW193.46 g/mol
LogP1.10
Rot. Bonds2

About (3R)-4,4,4-trichlorobutane-1,3-diol

(3R)-4,4,4-trichlorobutane-1,3-diol (PubChem CID 11469607) has the molecular formula C4H7Cl3O2 and a molecular weight of 193.46 g/mol. Its IUPAC name is (3R)-4,4,4-trichlorobutane-1,3-diol.

Molecular Properties

Compound Name(3R)-4,4,4-trichlorobutane-1,3-diol
PubChem CID11469607
Molecular FormulaC4H7Cl3O2
Molecular Weight193.46 g/mol
Exact Mass191.95
IUPAC Name(3R)-4,4,4-trichlorobutane-1,3-diol
SMILESOCC[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2/t3-/m1/s1
InChIKeyBOHAPDGJDQDLPC-GSVOUGTGSA-N
XLogP1.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trichlorobutane-1,3-diol?
The IUPAC name of (3R)-4,4,4-trichlorobutane-1,3-diol (CID 11469607) is (3R)-4,4,4-trichlorobutane-1,3-diol.
What is the SMILES notation for (3R)-4,4,4-trichlorobutane-1,3-diol?
The canonical SMILES for (3R)-4,4,4-trichlorobutane-1,3-diol is OCC[C@@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (3R)-4,4,4-trichlorobutane-1,3-diol?
The InChIKey is BOHAPDGJDQDLPC-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H7Cl3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2/t3-/m1/s1.
What are the key properties of (3R)-4,4,4-trichlorobutane-1,3-diol?
(3R)-4,4,4-trichlorobutane-1,3-diol has a molecular weight of 193.46 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trichlorobutane-1,3-diol is sourced from PubChem (CID 11469607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).