1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene

C21H33F3O3 — CID 150331414

IUPAC1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene
SMILESCCCCCCCCC(c1cc(F)c(F)cc1F)C(OC)(OC)OC(C)C
InChIInChI=1S/C21H33F3O3/c1-6-7-8-9-10-11-12-17(21(25-4,26-5)27-15(2)3)16-13-19(23)20(24)14-18(16)22/h13-15,17H,6-12H2,1-5H3
InChIKeyGPTGLBPSJDUITM-UHFFFAOYSA-N
MW390.49 g/mol
LogP6.31
Rot. Bonds13

About 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene

1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene (PubChem CID 150331414) has the molecular formula C21H33F3O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene
PubChem CID150331414
Molecular FormulaC21H33F3O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene
SMILESCCCCCCCCC(c1cc(F)c(F)cc1F)C(OC)(OC)OC(C)C
InChIInChI=1S/C21H33F3O3/c1-6-7-8-9-10-11-12-17(21(25-4,26-5)27-15(2)3)16-13-19(23)20(24)14-18(16)22/h13-15,17H,6-12H2,1-5H3
InChIKeyGPTGLBPSJDUITM-UHFFFAOYSA-N
XLogP6.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.31
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_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene
CID 151165053
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
2-(1,1,1-trimethoxydecan-2-yl)phenol
CID 150274664
1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
CID 150117713
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
N-ethyl-1-(2,4,5-trifluorophenyl)nonan-1-amine
CID 103302785
N-ethyl-1-(2,4,5-trifluorophenyl)heptan-1-amine
CID 103302611
(1R)-1-(2,4,5-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171209909
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene?
The IUPAC name of 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene (CID 150331414) is 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene?
The canonical SMILES for 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene is CCCCCCCCC(c1cc(F)c(F)cc1F)C(OC)(OC)OC(C)C.
What is the InChIKey of 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene?
The InChIKey is GPTGLBPSJDUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O3/c1-6-7-8-9-10-11-12-17(21(25-4,26-5)27-15(2)3)16-13-19(23)20(24)14-18(16)22/h13-15,17H,6-12H2,1-5H3.
What are the key properties of 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene?
1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene has a molecular weight of 390.49 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene is sourced from PubChem (CID 150331414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).