1,4,4-trichlorobutan-1-ol

C4H7Cl3O — CID 140995909

IUPAC1,4,4-trichlorobutan-1-ol
SMILESOC(Cl)CCC(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c5-3(6)1-2-4(7)8/h3-4,8H,1-2H2
InChIKeyVROHONKPYKWPRT-UHFFFAOYSA-N
MW177.46 g/mol
LogP2.13
Rot. Bonds3

About 1,4,4-trichlorobutan-1-ol

1,4,4-trichlorobutan-1-ol (PubChem CID 140995909) has the molecular formula C4H7Cl3O and a molecular weight of 177.46 g/mol. Its IUPAC name is 1,4,4-trichlorobutan-1-ol.

Molecular Properties

Compound Name1,4,4-trichlorobutan-1-ol
PubChem CID140995909
Molecular FormulaC4H7Cl3O
Molecular Weight177.46 g/mol
Exact Mass175.96
IUPAC Name1,4,4-trichlorobutan-1-ol
SMILESOC(Cl)CCC(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c5-3(6)1-2-4(7)8/h3-4,8H,1-2H2
InChIKeyVROHONKPYKWPRT-UHFFFAOYSA-N
XLogP2.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4,4-trichlorobutan-1-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

1,5-dichloropentane-1,5-diol
CID 57079460
1,1,6,6-tetrachlorohexane
CID 87407260
4-chloro-4-hydroxybutanoic acid
CID 87098344
[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium
CID 88657543
2,5,5-trichloropentanoic acid
CID 101279897
1-chloro-4-(dimethylamino)pentane-1,5-diol
CID 129013782
1-chlorohexadecan-1-ol
CID 87967130
alumane;1,2-dichloroethanol
CID 174606739
CID 170843671
CID 170843671
3,3-dichloropropane-1,1-diol
CID 87509351
(3,3-Dichloropropyl)silane
CID 57000949
6-chloro-6-hydroxyhexanoic acid
CID 175264198

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trichlorobutan-1-ol?
The IUPAC name of 1,4,4-trichlorobutan-1-ol (CID 140995909) is 1,4,4-trichlorobutan-1-ol.
What is the SMILES notation for 1,4,4-trichlorobutan-1-ol?
The canonical SMILES for 1,4,4-trichlorobutan-1-ol is OC(Cl)CCC(Cl)Cl.
What is the InChIKey of 1,4,4-trichlorobutan-1-ol?
The InChIKey is VROHONKPYKWPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O/c5-3(6)1-2-4(7)8/h3-4,8H,1-2H2.
What are the key properties of 1,4,4-trichlorobutan-1-ol?
1,4,4-trichlorobutan-1-ol has a molecular weight of 177.46 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trichlorobutan-1-ol is sourced from PubChem (CID 140995909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).