4,4,4-trichloro-3-(dichloromethyl)butan-1-ol

C5H7Cl5O — CID 88664230

IUPAC4,4,4-trichloro-3-(dichloromethyl)butan-1-ol
SMILESOCCC(C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl5O/c6-4(7)3(1-2-11)5(8,9)10/h3-4,11H,1-2H2
InChIKeyLGSVCOJJAJIKIC-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.16
Rot. Bonds3

About 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol

4,4,4-trichloro-3-(dichloromethyl)butan-1-ol (PubChem CID 88664230) has the molecular formula C5H7Cl5O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trichloro-3-(dichloromethyl)butan-1-ol
PubChem CID88664230
Molecular FormulaC5H7Cl5O
Molecular Weight260.38 g/mol
Exact Mass257.89
IUPAC Name4,4,4-trichloro-3-(dichloromethyl)butan-1-ol
SMILESOCCC(C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl5O/c6-4(7)3(1-2-11)5(8,9)10/h3-4,11H,1-2H2
InChIKeyLGSVCOJJAJIKIC-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4,4,4-trichlorobutane-1,3-diol
CID 11469607
4,4-dichlorobutane-1,3-diol
CID 22137487
3,4-ditert-butylhexane-1,6-diol
CID 174460247
2,2,2-trichloroethanol
CID 8259
chloroform;3-methylbutan-1-ol
CID 173101838
3,3-dichloropropan-1-ol;2-methoxy-2-methylpropane
CID 175391968
(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
CID 11805076
azane;2,2,2-trichloroethanol
CID 87325391
3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid
CID 87635558
chloroform;ethanol;tetrachloromethane;hydrate
CID 174619658
3-(dichloromethyl)octan-1-ol
CID 87214929
1,1,1,2-tetrachloroethane;1,1,2,2-tetrachloroethane
CID 23424235

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol?
The IUPAC name of 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol (CID 88664230) is 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol?
The canonical SMILES for 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol is OCCC(C(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol?
The InChIKey is LGSVCOJJAJIKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl5O/c6-4(7)3(1-2-11)5(8,9)10/h3-4,11H,1-2H2.
What are the key properties of 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol?
4,4,4-trichloro-3-(dichloromethyl)butan-1-ol has a molecular weight of 260.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-3-(dichloromethyl)butan-1-ol is sourced from PubChem (CID 88664230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).