1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol

C21H33F3O3 — CID 150487734

IUPAC1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
SMILESCCCCCCCCCC(CCCCc1c(F)cc(F)cc1F)OC(O)O
InChIInChI=1S/C21H33F3O3/c1-2-3-4-5-6-7-8-11-17(27-21(25)26)12-9-10-13-18-19(23)14-16(22)15-20(18)24/h14-15,17,21,25-26H,2-13H2,1H3
InChIKeyHVDKHXOMUJEUAQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.61
Rot. Bonds15

About 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol

1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol (PubChem CID 150487734) has the molecular formula C21H33F3O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol.

Molecular Properties

Compound Name1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
PubChem CID150487734
Molecular FormulaC21H33F3O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
SMILESCCCCCCCCCC(CCCCc1c(F)cc(F)cc1F)OC(O)O
InChIInChI=1S/C21H33F3O3/c1-2-3-4-5-6-7-8-11-17(27-21(25)26)12-9-10-13-18-19(23)14-16(22)15-20(18)24/h14-15,17,21,25-26H,2-13H2,1H3
InChIKeyHVDKHXOMUJEUAQ-UHFFFAOYSA-N
XLogP5.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trifluoro-2-heptylbenzene
CID 59545279
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
6-(2,4,6-trifluorophenyl)hexan-2-ol
CID 174718688
tridecan-4-yloxymethanediol
CID 160683891
1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
5-bromo-1,3-difluoro-2-octylbenzene
CID 167507433
1-(4-fluoro-2,6-dimethylphenyl)heptan-1-ol
CID 106879533
1,3-difluoro-2,5-dipentylbenzene
CID 138738043
1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
CID 152535198
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
CID 151687502
6-tricosan-6-yloxytricosane
CID 57279617

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol?
The IUPAC name of 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol (CID 150487734) is 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol.
What is the SMILES notation for 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol?
The canonical SMILES for 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol is CCCCCCCCCC(CCCCc1c(F)cc(F)cc1F)OC(O)O.
What is the InChIKey of 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol?
The InChIKey is HVDKHXOMUJEUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O3/c1-2-3-4-5-6-7-8-11-17(27-21(25)26)12-9-10-13-18-19(23)14-16(22)15-20(18)24/h14-15,17,21,25-26H,2-13H2,1H3.
What are the key properties of 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol?
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol has a molecular weight of 390.49 g/mol, XLogP of 5.61, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol is sourced from PubChem (CID 150487734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).