1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C16H23F3O2 — CID 103210081

IUPAC1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCc1c(C)c(C)c(C(O)CCOCC(F)(F)F)c(C)c1C
InChIInChI=1S/C16H23F3O2/c1-9-10(2)12(4)15(13(5)11(9)3)14(20)6-7-21-8-16(17,18)19/h14,20H,6-8H2,1-5H3
InChIKeyWBPUIPXNACJIFH-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.23
Rot. Bonds5

About 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103210081) has the molecular formula C16H23F3O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103210081
Molecular FormulaC16H23F3O2
Molecular Weight304.35 g/mol
Exact Mass304.17
IUPAC Name1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCc1c(C)c(C)c(C(O)CCOCC(F)(F)F)c(C)c1C
InChIInChI=1S/C16H23F3O2/c1-9-10(2)12(4)15(13(5)11(9)3)14(20)6-7-21-8-16(17,18)19/h14,20H,6-8H2,1-5H3
InChIKeyWBPUIPXNACJIFH-UHFFFAOYSA-N
XLogP4.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103210081) is 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is Cc1c(C)c(C)c(C(O)CCOCC(F)(F)F)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is WBPUIPXNACJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O2/c1-9-10(2)12(4)15(13(5)11(9)3)14(20)6-7-21-8-16(17,18)19/h14,20H,6-8H2,1-5H3.
What are the key properties of 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 304.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentamethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103210081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).