1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene

C21H33F3O3 — CID 150840660

IUPAC1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
SMILESCCOC(OCC)(OCC)C(C)CCCCCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H33F3O3/c1-5-25-21(26-6-2,27-7-3)16(4)12-10-8-9-11-13-17-14-18(22)20(24)19(23)15-17/h14-16H,5-13H2,1-4H3
InChIKeyKNXLGHIWDXQZGU-UHFFFAOYSA-N
MW390.49 g/mol
LogP6.00
Rot. Bonds14

About 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene

1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene (PubChem CID 150840660) has the molecular formula C21H33F3O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
PubChem CID150840660
Molecular FormulaC21H33F3O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
SMILESCCOC(OCC)(OCC)C(C)CCCCCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H33F3O3/c1-5-25-21(26-6-2,27-7-3)16(4)12-10-8-9-11-13-17-14-18(22)20(24)19(23)15-17/h14-16H,5-13H2,1-4H3
InChIKeyKNXLGHIWDXQZGU-UHFFFAOYSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene
CID 150939705
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1,1,1-triethoxy-10,10,10-trifluoro-2-methyldecane
CID 150443837
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
tri(propan-2-yloxy)-[5-(3,4,5-trifluorophenyl)pentyl]silane
CID 90172630
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene (CID 150840660) is 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene is CCOC(OCC)(OCC)C(C)CCCCCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene?
The InChIKey is KNXLGHIWDXQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O3/c1-5-25-21(26-6-2,27-7-3)16(4)12-10-8-9-11-13-17-14-18(22)20(24)19(23)15-17/h14-16H,5-13H2,1-4H3.
What are the key properties of 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene?
1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene has a molecular weight of 390.49 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene is sourced from PubChem (CID 150840660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).