1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene

C15H20F3IO — CID 54310842

IUPAC1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene
SMILESFC(F)(F)CCCCCCCOCc1ccc(I)cc1
InChIInChI=1S/C15H20F3IO/c16-15(17,18)10-4-2-1-3-5-11-20-12-13-6-8-14(19)9-7-13/h6-9H,1-5,10-12H2
InChIKeySKTNHNWTYKRGLU-UHFFFAOYSA-N
MW400.22 g/mol
LogP5.71
Rot. Bonds9

About 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene

1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene (PubChem CID 54310842) has the molecular formula C15H20F3IO and a molecular weight of 400.22 g/mol. Its IUPAC name is 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene.

Molecular Properties

Compound Name1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene
PubChem CID54310842
Molecular FormulaC15H20F3IO
Molecular Weight400.22 g/mol
Exact Mass400.05
IUPAC Name1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene
SMILESFC(F)(F)CCCCCCCOCc1ccc(I)cc1
InChIInChI=1S/C15H20F3IO/c16-15(17,18)10-4-2-1-3-5-11-20-12-13-6-8-14(19)9-7-13/h6-9H,1-5,10-12H2
InChIKeySKTNHNWTYKRGLU-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-4-(8,8,8-trifluorooctoxymethyl)benzene?
The IUPAC name of 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene (CID 54310842) is 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene.
What is the SMILES notation for 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene?
The canonical SMILES for 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene is FC(F)(F)CCCCCCCOCc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene?
The InChIKey is SKTNHNWTYKRGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3IO/c16-15(17,18)10-4-2-1-3-5-11-20-12-13-6-8-14(19)9-7-13/h6-9H,1-5,10-12H2.
What are the key properties of 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene?
1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene has a molecular weight of 400.22 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene is sourced from PubChem (CID 54310842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).