1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene

C28H47F3O3 — CID 172700843

IUPAC1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
SMILESCCCCCCCCC(CCCc1cc(F)c(F)cc1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C28H47F3O3/c1-5-9-10-11-12-13-16-24(17-14-15-23-21-26(30)27(31)22-25(23)29)28(32-18-6-2,33-19-7-3)34-20-8-4/h21-22,24H,5-20H2,1-4H3
InChIKeyCYCWREPTKBOTQX-UHFFFAOYSA-N
MW488.68 g/mol
LogP8.73
Rot. Bonds21

About 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene

1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene (PubChem CID 172700843) has the molecular formula C28H47F3O3 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
PubChem CID172700843
Molecular FormulaC28H47F3O3
Molecular Weight488.68 g/mol
Exact Mass488.35
IUPAC Name1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
SMILESCCCCCCCCC(CCCc1cc(F)c(F)cc1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C28H47F3O3/c1-5-9-10-11-12-13-16-24(17-14-15-23-21-26(30)27(31)22-25(23)29)28(32-18-6-2,33-19-7-3)34-20-8-4/h21-22,24H,5-20H2,1-4H3
InChIKeyCYCWREPTKBOTQX-UHFFFAOYSA-N
XLogP8.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 58.73
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

1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
CID 151687437
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene?
The IUPAC name of 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene (CID 172700843) is 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene.
What is the SMILES notation for 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene?
The canonical SMILES for 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene is CCCCCCCCC(CCCc1cc(F)c(F)cc1F)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene?
The InChIKey is CYCWREPTKBOTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F3O3/c1-5-9-10-11-12-13-16-24(17-14-15-23-21-26(30)27(31)22-25(23)29)28(32-18-6-2,33-19-7-3)34-20-8-4/h21-22,24H,5-20H2,1-4H3.
What are the key properties of 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene?
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene has a molecular weight of 488.68 g/mol, XLogP of 8.73, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene is sourced from PubChem (CID 172700843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).