5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene

C23H37F3O2 — CID 150057773

IUPAC5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
SMILESCCCCCCCCC(CCCc1cc(F)c(F)c(F)c1)C(CC)(OC)OC
InChIInChI=1S/C23H37F3O2/c1-5-7-8-9-10-11-14-19(23(6-2,27-3)28-4)15-12-13-18-16-20(24)22(26)21(25)17-18/h16-17,19H,5-15H2,1-4H3
InChIKeyDMQSXWPNQFJPLI-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.19
Rot. Bonds15

About 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene

5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene (PubChem CID 150057773) has the molecular formula C23H37F3O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
PubChem CID150057773
Molecular FormulaC23H37F3O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
SMILESCCCCCCCCC(CCCc1cc(F)c(F)c(F)c1)C(CC)(OC)OC
InChIInChI=1S/C23H37F3O2/c1-5-7-8-9-10-11-14-19(23(6-2,27-3)28-4)15-12-13-18-16-20(24)22(26)21(25)17-18/h16-17,19H,5-15H2,1-4H3
InChIKeyDMQSXWPNQFJPLI-UHFFFAOYSA-N
XLogP7.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene (CID 150057773) is 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene is CCCCCCCCC(CCCc1cc(F)c(F)c(F)c1)C(CC)(OC)OC.
What is the InChIKey of 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene?
The InChIKey is DMQSXWPNQFJPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3O2/c1-5-7-8-9-10-11-14-19(23(6-2,27-3)28-4)15-12-13-18-16-20(24)22(26)21(25)17-18/h16-17,19H,5-15H2,1-4H3.
What are the key properties of 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene?
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene has a molecular weight of 402.54 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 150057773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).