1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene

C11H12F3IO2 — CID 119093818

IUPAC1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1ccc(OCCCI)cc1
InChIInChI=1S/C11H12F3IO2/c12-11(13,14)8-17-10-4-2-9(3-5-10)16-7-1-6-15/h2-5H,1,6-8H2
InChIKeyBAUZSHLVRDMBPX-UHFFFAOYSA-N
MW360.11 g/mol
LogP3.83
Rot. Bonds6

About 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene

1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 119093818) has the molecular formula C11H12F3IO2 and a molecular weight of 360.11 g/mol. Its IUPAC name is 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID119093818
Molecular FormulaC11H12F3IO2
Molecular Weight360.11 g/mol
Exact Mass359.98
IUPAC Name1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1ccc(OCCCI)cc1
InChIInChI=1S/C11H12F3IO2/c12-11(13,14)8-17-10-4-2-9(3-5-10)16-7-1-6-15/h2-5H,1,6-8H2
InChIKeyBAUZSHLVRDMBPX-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene (CID 119093818) is 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene is FC(F)(F)COc1ccc(OCCCI)cc1.
What is the InChIKey of 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is BAUZSHLVRDMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IO2/c12-11(13,14)8-17-10-4-2-9(3-5-10)16-7-1-6-15/h2-5H,1,6-8H2.
What are the key properties of 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene?
1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 360.11 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 119093818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).