1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane

C18H33FO2 — CID 170603144

IUPAC1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane
SMILESCC.CCC.CCOc1cc(F)cc(OCC(C)(C)C)c1
InChIInChI=1S/C13H19FO2.C3H8.C2H6/c1-5-15-11-6-10(14)7-12(8-11)16-9-13(2,3)4;1-3-2;1-2/h6-8H,5,9H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyNNLGABAPHOBTOK-UHFFFAOYSA-N
MW300.46 g/mol
LogP6.09
Rot. Bonds4

About 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane

1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane (PubChem CID 170603144) has the molecular formula C18H33FO2 and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane
PubChem CID170603144
Molecular FormulaC18H33FO2
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane
SMILESCC.CCC.CCOc1cc(F)cc(OCC(C)(C)C)c1
InChIInChI=1S/C13H19FO2.C3H8.C2H6/c1-5-15-11-6-10(14)7-12(8-11)16-9-13(2,3)4;1-3-2;1-2/h6-8H,5,9H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyNNLGABAPHOBTOK-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene
CID 170603030
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
2-(3-ethoxy-5-fluorophenyl)ethanol
CID 91657275
3-(3,5-difluorophenoxy)-2,2-dimethylpropan-1-ol
CID 81217572
1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
CID 170603029
1-(3-ethoxy-5-fluorophenyl)propan-2-one
CID 118813373
1-ethenyl-3-ethoxy-5-fluorobenzene
CID 118268941
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
[3-(2,2-difluoropropoxy)-5-fluorophenyl]methanamine
CID 164885137
2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde
CID 87720248
3-[2-(dimethylamino)-2-methylpropoxy]-5-fluoroaniline
CID 80752743
2-amino-3-(3,5-difluorophenoxy)-2-methylpropanoic acid
CID 62785817

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane?
The IUPAC name of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane (CID 170603144) is 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane?
The canonical SMILES for 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane is CC.CCC.CCOc1cc(F)cc(OCC(C)(C)C)c1.
What is the InChIKey of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane?
The InChIKey is NNLGABAPHOBTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2.C3H8.C2H6/c1-5-15-11-6-10(14)7-12(8-11)16-9-13(2,3)4;1-3-2;1-2/h6-8H,5,9H2,1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane?
1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane has a molecular weight of 300.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane is sourced from PubChem (CID 170603144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).