1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene

C25H39F5O4 — CID 151799681

IUPAC1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
SMILESCCCCCCCCC(CCCOc1c(F)c(F)c(F)c(F)c1F)C(OCC)(OCC)OCC
InChIInChI=1S/C25H39F5O4/c1-5-9-10-11-12-13-15-18(25(32-6-2,33-7-3)34-8-4)16-14-17-31-24-22(29)20(27)19(26)21(28)23(24)30/h18H,5-17H2,1-4H3
InChIKeyRYIRVUDSMSCIDF-UHFFFAOYSA-N
MW498.57 g/mol
LogP7.67
Rot. Bonds19

About 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene

1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene (PubChem CID 151799681) has the molecular formula C25H39F5O4 and a molecular weight of 498.57 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
PubChem CID151799681
Molecular FormulaC25H39F5O4
Molecular Weight498.57 g/mol
Exact Mass498.28
IUPAC Name1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
SMILESCCCCCCCCC(CCCOc1c(F)c(F)c(F)c(F)c1F)C(OCC)(OCC)OCC
InChIInChI=1S/C25H39F5O4/c1-5-9-10-11-12-13-15-18(25(32-6-2,33-7-3)34-8-4)16-14-17-31-24-22(29)20(27)19(26)21(28)23(24)30/h18H,5-17H2,1-4H3
InChIKeyRYIRVUDSMSCIDF-UHFFFAOYSA-N
XLogP7.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene
CID 172747189
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141
isocyanic acid;4-(triethoxymethyl)dodecane
CID 172765955
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene (CID 151799681) is 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene is CCCCCCCCC(CCCOc1c(F)c(F)c(F)c(F)c1F)C(OCC)(OCC)OCC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene?
The InChIKey is RYIRVUDSMSCIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F5O4/c1-5-9-10-11-12-13-15-18(25(32-6-2,33-7-3)34-8-4)16-14-17-31-24-22(29)20(27)19(26)21(28)23(24)30/h18H,5-17H2,1-4H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene?
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene has a molecular weight of 498.57 g/mol, XLogP of 7.67, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene is sourced from PubChem (CID 151799681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).