4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol

C9H10Cl3NO2 — CID 165348772

IUPAC4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol
SMILESOCC(c1ccncc1)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO2/c10-9(11,12)8(15)7(5-14)6-1-3-13-4-2-6/h1-4,7-8,14-15H,5H2
InChIKeyHGMXFEPNGHKEOM-UHFFFAOYSA-N
MW270.54 g/mol
LogP1.89
Rot. Bonds3

About 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol

4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol (PubChem CID 165348772) has the molecular formula C9H10Cl3NO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol
PubChem CID165348772
Molecular FormulaC9H10Cl3NO2
Molecular Weight270.54 g/mol
Exact Mass268.98
IUPAC Name4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol
SMILESOCC(c1ccncc1)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO2/c10-9(11,12)8(15)7(5-14)6-1-3-13-4-2-6/h1-4,7-8,14-15H,5H2
InChIKeyHGMXFEPNGHKEOM-UHFFFAOYSA-N
XLogP1.89
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol 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

4,4-dimethyl-2-phenylpentane-1,3-diol
CID 91566157
4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine
CID 129396706
3-amino-1-phenyl-2-pyridin-4-ylpropan-1-ol
CID 80525677
1,3-dipyridin-4-ylpropane-1,3-diol
CID 153433085
3-amino-1-(2-chlorophenyl)-2-pyridin-4-ylpropan-1-ol
CID 80525726
4-(1,3,4-tripyridin-4-ylbutan-2-yl)pyridine
CID 12946959
3-[hydroxy(pyridin-4-yl)methyl]pentane-1,5-diol
CID 71195072
(3S)-3-phenyl-3-pyridin-4-ylpropan-1-ol
CID 26792906
(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol
CID 93003157
4-[1-chloro-2-(2-fluorophenyl)ethyl]pyridine
CID 63018718
1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
3-amino-1-(4-bromo-2-fluorophenyl)-2-pyridin-4-ylpropan-1-ol
CID 80525748

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol?
The IUPAC name of 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol (CID 165348772) is 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol.
What is the SMILES notation for 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol?
The canonical SMILES for 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol is OCC(c1ccncc1)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol?
The InChIKey is HGMXFEPNGHKEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NO2/c10-9(11,12)8(15)7(5-14)6-1-3-13-4-2-6/h1-4,7-8,14-15H,5H2.
What are the key properties of 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol?
4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol has a molecular weight of 270.54 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-pyridin-4-ylbutane-1,3-diol is sourced from PubChem (CID 165348772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).