1,4-dichlorobutan-2-ol

C4H8Cl2O — CID 17021

IUPAC1,4-dichlorobutan-2-ol
SMILESOC(CCl)CCCl
InChIInChI=1S/C4H8Cl2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
InChIKeyCKNNDWZSFAPUJS-UHFFFAOYSA-N
MW143.01 g/mol
LogP1.22
Rot. Bonds3

About 1,4-dichlorobutan-2-ol

1,4-dichlorobutan-2-ol (PubChem CID 17021) has the molecular formula C4H8Cl2O and a molecular weight of 143.01 g/mol. Its IUPAC name is 1,4-dichlorobutan-2-ol.

Molecular Properties

Compound Name1,4-dichlorobutan-2-ol
PubChem CID17021
Molecular FormulaC4H8Cl2O
Molecular Weight143.01 g/mol
Exact Mass142.00
IUPAC Name1,4-dichlorobutan-2-ol
SMILESOC(CCl)CCCl
InChIInChI=1S/C4H8Cl2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
InChIKeyCKNNDWZSFAPUJS-UHFFFAOYSA-N
XLogP1.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.01
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-dichlorobutan-2-ol 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

1,3-Dichloro-2-propanol
CID 7289
1-Chlorobutan-2-ol
CID 547687
3-Chloro-2-butanol
CID 11252
4-Chlorobutan-2-ol
CID 12484479
1-Chloropentan-2-ol
CID 15743295
2,3-Butanediol, 1,4-dichloro-
CID 102809
1,3-Dichloro(~2~H_5_)propan-2-ol
CID 57369126
1,3-Dichlorobutan-2-ol
CID 10192575
1,4-Dichlorobutane-2S-3S-diol
CID 7015309
3-Chloro-2-butanol, erythro-
CID 11389370
3-Chloro-2-butanol, threo-
CID 12575191
1-Chloro-3-pentanol
CID 13924078

Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobutan-2-ol?
The IUPAC name of 1,4-dichlorobutan-2-ol (CID 17021) is 1,4-dichlorobutan-2-ol.
What is the SMILES notation for 1,4-dichlorobutan-2-ol?
The canonical SMILES for 1,4-dichlorobutan-2-ol is OC(CCl)CCCl.
What is the InChIKey of 1,4-dichlorobutan-2-ol?
The InChIKey is CKNNDWZSFAPUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2O/c5-2-1-4(7)3-6/h4,7H,1-3H2.
What are the key properties of 1,4-dichlorobutan-2-ol?
1,4-dichlorobutan-2-ol has a molecular weight of 143.01 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobutan-2-ol is sourced from PubChem (CID 17021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).