1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol

C12H13Cl2F3O3 — CID 83953596

IUPAC1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol
SMILESCCOc1c(Cl)cc(C(O)C(F)(F)F)c(OCC)c1Cl
InChIInChI=1S/C12H13Cl2F3O3/c1-3-19-9-6(11(18)12(15,16)17)5-7(13)10(8(9)14)20-4-2/h5,11,18H,3-4H2,1-2H3
InChIKeyYMRLIGWWIWTNBV-UHFFFAOYSA-N
MW333.13 g/mol
LogP4.39
Rot. Bonds5

About 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol

1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol (PubChem CID 83953596) has the molecular formula C12H13Cl2F3O3 and a molecular weight of 333.13 g/mol. Its IUPAC name is 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol
PubChem CID83953596
Molecular FormulaC12H13Cl2F3O3
Molecular Weight333.13 g/mol
Exact Mass332.02
IUPAC Name1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol
SMILESCCOc1c(Cl)cc(C(O)C(F)(F)F)c(OCC)c1Cl
InChIInChI=1S/C12H13Cl2F3O3/c1-3-19-9-6(11(18)12(15,16)17)5-7(13)10(8(9)14)20-4-2/h5,11,18H,3-4H2,1-2H3
InChIKeyYMRLIGWWIWTNBV-UHFFFAOYSA-N
XLogP4.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol (CID 83953596) is 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol is CCOc1c(Cl)cc(C(O)C(F)(F)F)c(OCC)c1Cl.
What is the InChIKey of 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol?
The InChIKey is YMRLIGWWIWTNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3O3/c1-3-19-9-6(11(18)12(15,16)17)5-7(13)10(8(9)14)20-4-2/h5,11,18H,3-4H2,1-2H3.
What are the key properties of 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol?
1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol has a molecular weight of 333.13 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2,4-diethoxyphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 83953596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).