1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol

C13H16ClF3O3 — CID 61080623

IUPAC1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol
SMILESCCOc1cc(Cl)c(C(O)CC(F)(F)F)cc1OCC
InChIInChI=1S/C13H16ClF3O3/c1-3-19-11-5-8(10(18)7-13(15,16)17)9(14)6-12(11)20-4-2/h5-6,10,18H,3-4,7H2,1-2H3
InChIKeyLZGIDPWRAXKMHQ-UHFFFAOYSA-N
MW312.72 g/mol
LogP4.12
Rot. Bonds6

About 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol

1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol (PubChem CID 61080623) has the molecular formula C13H16ClF3O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol
PubChem CID61080623
Molecular FormulaC13H16ClF3O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC Name1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol
SMILESCCOc1cc(Cl)c(C(O)CC(F)(F)F)cc1OCC
InChIInChI=1S/C13H16ClF3O3/c1-3-19-11-5-8(10(18)7-13(15,16)17)9(14)6-12(11)20-4-2/h5-6,10,18H,3-4,7H2,1-2H3
InChIKeyLZGIDPWRAXKMHQ-UHFFFAOYSA-N
XLogP4.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 54.12
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)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol (CID 61080623) is 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol is CCOc1cc(Cl)c(C(O)CC(F)(F)F)cc1OCC.
What is the InChIKey of 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is LZGIDPWRAXKMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O3/c1-3-19-11-5-8(10(18)7-13(15,16)17)9(14)6-12(11)20-4-2/h5-6,10,18H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
1-(2-chloro-4,5-diethoxyphenyl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 312.72 g/mol, XLogP of 4.12, 6 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)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 61080623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).