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

C26H41F5O3 — CID 172747189

IUPAC1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene
SMILESCCCCCCCCC(CC(C)Cc1c(F)c(F)c(F)c(F)c1F)C(OCC)(OCC)OCC
InChIInChI=1S/C26H41F5O3/c1-6-10-11-12-13-14-15-19(26(32-7-2,33-8-3)34-9-4)16-18(5)17-20-21(27)23(29)25(31)24(30)22(20)28/h18-19H,6-17H2,1-5H3
InChIKeyJWPUZIKGEICEGP-UHFFFAOYSA-N
MW496.60 g/mol
LogP8.08
Rot. Bonds18

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

1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene (PubChem CID 172747189) has the molecular formula C26H41F5O3 and a molecular weight of 496.60 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene
PubChem CID172747189
Molecular FormulaC26H41F5O3
Molecular Weight496.60 g/mol
Exact Mass496.30
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene
SMILESCCCCCCCCC(CC(C)Cc1c(F)c(F)c(F)c(F)c1F)C(OCC)(OCC)OCC
InChIInChI=1S/C26H41F5O3/c1-6-10-11-12-13-14-15-19(26(32-7-2,33-8-3)34-9-4)16-18(5)17-20-21(27)23(29)25(31)24(30)22(20)28/h18-19H,6-17H2,1-5H3
InChIKeyJWPUZIKGEICEGP-UHFFFAOYSA-N
XLogP8.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 58.08
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
CID 150407829
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
CID 150711202

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene (CID 172747189) is 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene is CCCCCCCCC(CC(C)Cc1c(F)c(F)c(F)c(F)c1F)C(OCC)(OCC)OCC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene?
The InChIKey is JWPUZIKGEICEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F5O3/c1-6-10-11-12-13-14-15-19(26(32-7-2,33-8-3)34-9-4)16-18(5)17-20-21(27)23(29)25(31)24(30)22(20)28/h18-19H,6-17H2,1-5H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene?
1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene has a molecular weight of 496.60 g/mol, XLogP of 8.08, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2-methyl-4-(triethoxymethyl)dodecyl]benzene is sourced from PubChem (CID 172747189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).