1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol

C12H14ClF3O3 — CID 61082774

IUPAC1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol
SMILESCCOc1cc(Cl)c(C(O)C(F)(F)F)cc1OCC
InChIInChI=1S/C12H14ClF3O3/c1-3-18-9-5-7(11(17)12(14,15)16)8(13)6-10(9)19-4-2/h5-6,11,17H,3-4H2,1-2H3
InChIKeyHRTQOUIFBALGRW-UHFFFAOYSA-N
MW298.69 g/mol
LogP3.73
Rot. Bonds5

About 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol

1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol (PubChem CID 61082774) has the molecular formula C12H14ClF3O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol
PubChem CID61082774
Molecular FormulaC12H14ClF3O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol
SMILESCCOc1cc(Cl)c(C(O)C(F)(F)F)cc1OCC
InChIInChI=1S/C12H14ClF3O3/c1-3-18-9-5-7(11(17)12(14,15)16)8(13)6-10(9)19-4-2/h5-6,11,17H,3-4H2,1-2H3
InChIKeyHRTQOUIFBALGRW-UHFFFAOYSA-N
XLogP3.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol (CID 61082774) is 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol is CCOc1cc(Cl)c(C(O)C(F)(F)F)cc1OCC.
What is the InChIKey of 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol?
The InChIKey is HRTQOUIFBALGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O3/c1-3-18-9-5-7(11(17)12(14,15)16)8(13)6-10(9)19-4-2/h5-6,11,17H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol?
1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol has a molecular weight of 298.69 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-diethoxyphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 61082774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).