1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol

C22H35F3O3 — CID 152537274

IUPAC1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
SMILESCCCCCCCCC(CCc1cc(F)c(F)cc1F)C(O)(OCC)OCC
InChIInChI=1S/C22H35F3O3/c1-4-7-8-9-10-11-12-18(22(26,27-5-2)28-6-3)14-13-17-15-20(24)21(25)16-19(17)23/h15-16,18,26H,4-14H2,1-3H3
InChIKeyYKUKMPFNTDHWBR-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.12
Rot. Bonds15

About 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol

1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol (PubChem CID 152537274) has the molecular formula C22H35F3O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
PubChem CID152537274
Molecular FormulaC22H35F3O3
Molecular Weight404.51 g/mol
Exact Mass404.25
IUPAC Name1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
SMILESCCCCCCCCC(CCc1cc(F)c(F)cc1F)C(O)(OCC)OCC
InChIInChI=1S/C22H35F3O3/c1-4-7-8-9-10-11-12-18(22(26,27-5-2)28-6-3)14-13-17-15-20(24)21(25)16-19(17)23/h15-16,18,26H,4-14H2,1-3H3
InChIKeyYKUKMPFNTDHWBR-UHFFFAOYSA-N
XLogP6.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol?
The IUPAC name of 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol (CID 152537274) is 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol?
The canonical SMILES for 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol is CCCCCCCCC(CCc1cc(F)c(F)cc1F)C(O)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol?
The InChIKey is YKUKMPFNTDHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O3/c1-4-7-8-9-10-11-12-18(22(26,27-5-2)28-6-3)14-13-17-15-20(24)21(25)16-19(17)23/h15-16,18,26H,4-14H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol?
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol has a molecular weight of 404.51 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol is sourced from PubChem (CID 152537274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).