4-(2,3,6-trichlorophenyl)hexane-1,2-diol

C12H15Cl3O2 — CID 83925200

IUPAC4-(2,3,6-trichlorophenyl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl3O2/c1-2-7(5-8(17)6-16)11-9(13)3-4-10(14)12(11)15/h3-4,7-8,16-17H,2,5-6H2,1H3
InChIKeyCZRZSXFGIKVMSL-UHFFFAOYSA-N
MW297.61 g/mol
LogP3.88
Rot. Bonds5

About 4-(2,3,6-trichlorophenyl)hexane-1,2-diol

4-(2,3,6-trichlorophenyl)hexane-1,2-diol (PubChem CID 83925200) has the molecular formula C12H15Cl3O2 and a molecular weight of 297.61 g/mol. Its IUPAC name is 4-(2,3,6-trichlorophenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(2,3,6-trichlorophenyl)hexane-1,2-diol
PubChem CID83925200
Molecular FormulaC12H15Cl3O2
Molecular Weight297.61 g/mol
Exact Mass296.01
IUPAC Name4-(2,3,6-trichlorophenyl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl3O2/c1-2-7(5-8(17)6-16)11-9(13)3-4-10(14)12(11)15/h3-4,7-8,16-17H,2,5-6H2,1H3
InChIKeyCZRZSXFGIKVMSL-UHFFFAOYSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol
CID 83925195
2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
CID 69268494
4-(3,5-dichlorophenyl)hexane-1,2-diol
CID 83924877
4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
CID 83931558
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
CID 83922318
4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
CID 83925663
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171859151
4-(5-ethylthiophen-2-yl)hexane-1,2-diol
CID 83929463
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
3-bromo-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171861198

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,6-trichlorophenyl)hexane-1,2-diol?
The IUPAC name of 4-(2,3,6-trichlorophenyl)hexane-1,2-diol (CID 83925200) is 4-(2,3,6-trichlorophenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(2,3,6-trichlorophenyl)hexane-1,2-diol?
The canonical SMILES for 4-(2,3,6-trichlorophenyl)hexane-1,2-diol is CCC(CC(O)CO)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3,6-trichlorophenyl)hexane-1,2-diol?
The InChIKey is CZRZSXFGIKVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O2/c1-2-7(5-8(17)6-16)11-9(13)3-4-10(14)12(11)15/h3-4,7-8,16-17H,2,5-6H2,1H3.
What are the key properties of 4-(2,3,6-trichlorophenyl)hexane-1,2-diol?
4-(2,3,6-trichlorophenyl)hexane-1,2-diol has a molecular weight of 297.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,6-trichlorophenyl)hexane-1,2-diol is sourced from PubChem (CID 83925200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).