1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene

C26H43F3O3 — CID 150622885

IUPAC1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
SMILESCCCCCCCCC(Cc1cc(F)c(F)c(F)c1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C26H43F3O3/c1-8-9-10-11-12-13-14-22(15-21-16-23(27)25(29)24(28)17-21)26(30-18(2)3,31-19(4)5)32-20(6)7/h16-20,22H,8-15H2,1-7H3
InChIKeyIWHBGIDUFRLQQA-UHFFFAOYSA-N
MW460.62 g/mol
LogP7.94
Rot. Bonds16

About 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene

1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene (PubChem CID 150622885) has the molecular formula C26H43F3O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
PubChem CID150622885
Molecular FormulaC26H43F3O3
Molecular Weight460.62 g/mol
Exact Mass460.32
IUPAC Name1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
SMILESCCCCCCCCC(Cc1cc(F)c(F)c(F)c1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C26H43F3O3/c1-8-9-10-11-12-13-14-22(15-21-16-23(27)25(29)24(28)17-21)26(30-18(2)3,31-19(4)5)32-20(6)7/h16-20,22H,8-15H2,1-7H3
InChIKeyIWHBGIDUFRLQQA-UHFFFAOYSA-N
XLogP7.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 57.94
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-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
CID 150407829
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303
1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
CID 150117713
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
CID 150840660

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene (CID 150622885) is 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene is CCCCCCCCC(Cc1cc(F)c(F)c(F)c1)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene?
The InChIKey is IWHBGIDUFRLQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3O3/c1-8-9-10-11-12-13-14-22(15-21-16-23(27)25(29)24(28)17-21)26(30-18(2)3,31-19(4)5)32-20(6)7/h16-20,22H,8-15H2,1-7H3.
What are the key properties of 1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene?
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene has a molecular weight of 460.62 g/mol, XLogP of 7.94, 16 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-[2-[tri(propan-2-yloxy)methyl]decyl]benzene is sourced from PubChem (CID 150622885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).