1-(2-butoxyphenyl)-2,2,2-trichloroethanol

C12H15Cl3O2 — CID 119091928

IUPAC1-(2-butoxyphenyl)-2,2,2-trichloroethanol
SMILESCCCCOc1ccccc1C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3O2/c1-2-3-8-17-10-7-5-4-6-9(10)11(16)12(13,14)15/h4-7,11,16H,2-3,8H2,1H3
InChIKeyDLJBUYCHSVNXNA-UHFFFAOYSA-N
MW297.61 g/mol
LogP4.27
Rot. Bonds5

About 1-(2-butoxyphenyl)-2,2,2-trichloroethanol

1-(2-butoxyphenyl)-2,2,2-trichloroethanol (PubChem CID 119091928) has the molecular formula C12H15Cl3O2 and a molecular weight of 297.61 g/mol. Its IUPAC name is 1-(2-butoxyphenyl)-2,2,2-trichloroethanol.

Molecular Properties

Compound Name1-(2-butoxyphenyl)-2,2,2-trichloroethanol
PubChem CID119091928
Molecular FormulaC12H15Cl3O2
Molecular Weight297.61 g/mol
Exact Mass296.01
IUPAC Name1-(2-butoxyphenyl)-2,2,2-trichloroethanol
SMILESCCCCOc1ccccc1C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3O2/c1-2-3-8-17-10-7-5-4-6-9(10)11(16)12(13,14)15/h4-7,11,16H,2-3,8H2,1H3
InChIKeyDLJBUYCHSVNXNA-UHFFFAOYSA-N
XLogP4.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-1-(2-ethoxyphenyl)ethanol
CID 23460388
(1R)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242447
(1S)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242449
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
2-amino-1-(2-hexoxyphenyl)ethanol
CID 102543640
(1R)-2-amino-1-(2-hexoxyphenyl)ethanol
CID 124500421
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
1-(2-propoxyphenyl)ethanol
CID 43503976

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyphenyl)-2,2,2-trichloroethanol?
The IUPAC name of 1-(2-butoxyphenyl)-2,2,2-trichloroethanol (CID 119091928) is 1-(2-butoxyphenyl)-2,2,2-trichloroethanol.
What is the SMILES notation for 1-(2-butoxyphenyl)-2,2,2-trichloroethanol?
The canonical SMILES for 1-(2-butoxyphenyl)-2,2,2-trichloroethanol is CCCCOc1ccccc1C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-butoxyphenyl)-2,2,2-trichloroethanol?
The InChIKey is DLJBUYCHSVNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O2/c1-2-3-8-17-10-7-5-4-6-9(10)11(16)12(13,14)15/h4-7,11,16H,2-3,8H2,1H3.
What are the key properties of 1-(2-butoxyphenyl)-2,2,2-trichloroethanol?
1-(2-butoxyphenyl)-2,2,2-trichloroethanol has a molecular weight of 297.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyphenyl)-2,2,2-trichloroethanol is sourced from PubChem (CID 119091928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).