1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene

C28H47F3O3 — CID 150856702

IUPAC1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(C(F)(F)F)cc1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C28H47F3O3/c1-8-9-10-11-12-13-14-26(20-17-24-15-18-25(19-16-24)27(29,30)31)28(32-21(2)3,33-22(4)5)34-23(6)7/h15-16,18-19,21-23,26H,8-14,17,20H2,1-7H3
InChIKeyKRDQVCXBKCHJAO-UHFFFAOYSA-N
MW488.68 g/mol
LogP8.93
Rot. Bonds17

About 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene

1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene (PubChem CID 150856702) has the molecular formula C28H47F3O3 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
PubChem CID150856702
Molecular FormulaC28H47F3O3
Molecular Weight488.68 g/mol
Exact Mass488.35
IUPAC Name1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(C(F)(F)F)cc1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C28H47F3O3/c1-8-9-10-11-12-13-14-26(20-17-24-15-18-25(19-16-24)27(29,30)31)28(32-21(2)3,33-22(4)5)34-23(6)7/h15-16,18-19,21-23,26H,8-14,17,20H2,1-7H3
InChIKeyKRDQVCXBKCHJAO-UHFFFAOYSA-N
XLogP8.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene?
The IUPAC name of 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene (CID 150856702) is 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene is CCCCCCCCC(CCc1ccc(C(F)(F)F)cc1)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene?
The InChIKey is KRDQVCXBKCHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F3O3/c1-8-9-10-11-12-13-14-26(20-17-24-15-18-25(19-16-24)27(29,30)31)28(32-21(2)3,33-22(4)5)34-23(6)7/h15-16,18-19,21-23,26H,8-14,17,20H2,1-7H3.
What are the key properties of 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene?
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene has a molecular weight of 488.68 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene is sourced from PubChem (CID 150856702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).