2-chloro-1,1-dideuterioethanol

C2H5ClO — CID 11018804

IUPAC2-chloro-1,1-dideuterioethanol
SMILES[2H]C([2H])(O)CCl
InChIInChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2/i2D2
InChIKeySZIFAVKTNFCBPC-CBTSVUPCSA-N
MW82.53 g/mol
LogP0.22
Rot. Bonds1

About 2-chloro-1,1-dideuterioethanol

2-chloro-1,1-dideuterioethanol (PubChem CID 11018804) has the molecular formula C2H5ClO and a molecular weight of 82.53 g/mol. Its IUPAC name is 2-chloro-1,1-dideuterioethanol.

Molecular Properties

Compound Name2-chloro-1,1-dideuterioethanol
PubChem CID11018804
Molecular FormulaC2H5ClO
Molecular Weight82.53 g/mol
Exact Mass82.02
IUPAC Name2-chloro-1,1-dideuterioethanol
SMILES[2H]C([2H])(O)CCl
InChIInChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2/i2D2
InChIKeySZIFAVKTNFCBPC-CBTSVUPCSA-N
XLogP0.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.53
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-chloro-1,1-dideuterioethanol?
The IUPAC name of 2-chloro-1,1-dideuterioethanol (CID 11018804) is 2-chloro-1,1-dideuterioethanol.
What is the SMILES notation for 2-chloro-1,1-dideuterioethanol?
The canonical SMILES for 2-chloro-1,1-dideuterioethanol is [2H]C([2H])(O)CCl.
What is the InChIKey of 2-chloro-1,1-dideuterioethanol?
The InChIKey is SZIFAVKTNFCBPC-CBTSVUPCSA-N. The full InChI is InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2/i2D2.
What are the key properties of 2-chloro-1,1-dideuterioethanol?
2-chloro-1,1-dideuterioethanol has a molecular weight of 82.53 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-dideuterioethanol is sourced from PubChem (CID 11018804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).