1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene

C12H14F3IO3 — CID 119050908

IUPAC1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene
SMILESCOCCOCCOc1c(I)cccc1C(F)(F)F
InChIInChI=1S/C12H14F3IO3/c1-17-5-6-18-7-8-19-11-9(12(13,14)15)3-2-4-10(11)16/h2-4H,5-8H2,1H3
InChIKeyFZLROXZFWUAKAC-UHFFFAOYSA-N
MW390.14 g/mol
LogP3.35
Rot. Bonds7

About 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene

1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene (PubChem CID 119050908) has the molecular formula C12H14F3IO3 and a molecular weight of 390.14 g/mol. Its IUPAC name is 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene
PubChem CID119050908
Molecular FormulaC12H14F3IO3
Molecular Weight390.14 g/mol
Exact Mass389.99
IUPAC Name1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene
SMILESCOCCOCCOc1c(I)cccc1C(F)(F)F
InChIInChI=1S/C12H14F3IO3/c1-17-5-6-18-7-8-19-11-9(12(13,14)15)3-2-4-10(11)16/h2-4H,5-8H2,1H3
InChIKeyFZLROXZFWUAKAC-UHFFFAOYSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene (CID 119050908) is 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene is COCCOCCOc1c(I)cccc1C(F)(F)F.
What is the InChIKey of 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene?
The InChIKey is FZLROXZFWUAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3IO3/c1-17-5-6-18-7-8-19-11-9(12(13,14)15)3-2-4-10(11)16/h2-4H,5-8H2,1H3.
What are the key properties of 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene?
1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene has a molecular weight of 390.14 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 119050908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).