1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene

C27H45F3O3 — CID 151762294

IUPAC1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1)C(OCC)(OCC)OCC
InChIInChI=1S/C27H45F3O3/c1-5-9-10-11-12-15-18-23(27(31-6-2,32-7-3)33-8-4)19-16-13-14-17-22-20-24(28)26(30)25(29)21-22/h20-21,23H,5-19H2,1-4H3
InChIKeyRQUWCRJSBVAKAZ-UHFFFAOYSA-N
MW474.65 g/mol
LogP8.34
Rot. Bonds20

About 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene

1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene (PubChem CID 151762294) has the molecular formula C27H45F3O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
PubChem CID151762294
Molecular FormulaC27H45F3O3
Molecular Weight474.65 g/mol
Exact Mass474.33
IUPAC Name1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1)C(OCC)(OCC)OCC
InChIInChI=1S/C27H45F3O3/c1-5-9-10-11-12-15-18-23(27(31-6-2,32-7-3)33-8-4)19-16-13-14-17-22-20-24(28)26(30)25(29)21-22/h20-21,23H,5-19H2,1-4H3
InChIKeyRQUWCRJSBVAKAZ-UHFFFAOYSA-N
XLogP8.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 58.34
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-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
CID 150840660
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene (CID 151762294) is 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene is CCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1)C(OCC)(OCC)OCC.
What is the InChIKey of 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene?
The InChIKey is RQUWCRJSBVAKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F3O3/c1-5-9-10-11-12-15-18-23(27(31-6-2,32-7-3)33-8-4)19-16-13-14-17-22-20-24(28)26(30)25(29)21-22/h20-21,23H,5-19H2,1-4H3.
What are the key properties of 1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene?
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene has a molecular weight of 474.65 g/mol, XLogP of 8.34, 20 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-[6-(triethoxymethyl)tetradecyl]benzene is sourced from PubChem (CID 151762294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).