1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene

C13H18FIO2 — CID 114774140

IUPAC1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene
SMILESCCCOCCOC(CI)c1ccc(F)cc1
InChIInChI=1S/C13H18FIO2/c1-2-7-16-8-9-17-13(10-15)11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeySGLIVCLNQCQHNT-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.74
Rot. Bonds8

About 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene

1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene (PubChem CID 114774140) has the molecular formula C13H18FIO2 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene
PubChem CID114774140
Molecular FormulaC13H18FIO2
Molecular Weight352.19 g/mol
Exact Mass352.03
IUPAC Name1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene
SMILESCCCOCCOC(CI)c1ccc(F)cc1
InChIInChI=1S/C13H18FIO2/c1-2-7-16-8-9-17-13(10-15)11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeySGLIVCLNQCQHNT-UHFFFAOYSA-N
XLogP3.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.74
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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Related Compounds

1-[2-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzene
CID 114775095
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-fluorobenzene
CID 104565575
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-4-methylbenzene
CID 63684889
1-fluoro-4-(1-propoxypropan-2-yl)benzene
CID 89390426
2-(4-fluorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106446982
1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526
1-bromo-4-(1-ethoxy-2-iodoethyl)benzene
CID 114771904
2-(4-fluorophenyl)-2-(2-propan-2-yloxyethoxy)ethanamine
CID 55015264
N-[2-(4-bromophenyl)-2-(2-propoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 63686186
1-(4-fluorophenyl)-3-propoxy-N-propylpropan-1-amine
CID 105088079
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene
CID 63684700
1-[1-(1-cyclopropylethoxy)-2-iodoethyl]-4-fluorobenzene
CID 165489841

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene?
The IUPAC name of 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene (CID 114774140) is 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene is CCCOCCOC(CI)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene?
The InChIKey is SGLIVCLNQCQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIO2/c1-2-7-16-8-9-17-13(10-15)11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene?
1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene has a molecular weight of 352.19 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene is sourced from PubChem (CID 114774140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).