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

C16H16FIO — CID 114772880

IUPAC1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
SMILESCC(OC(CI)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H16FIO/c1-12(13-5-3-2-4-6-13)19-16(11-18)14-7-9-15(17)10-8-14/h2-10,12,16H,11H2,1H3
InChIKeyLMLNCGQRQZZPPS-UHFFFAOYSA-N
MW370.21 g/mol
LogP5.08
Rot. Bonds5

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

1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene (PubChem CID 114772880) has the molecular formula C16H16FIO and a molecular weight of 370.21 g/mol. Its IUPAC name is 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
PubChem CID114772880
Molecular FormulaC16H16FIO
Molecular Weight370.21 g/mol
Exact Mass370.02
IUPAC Name1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
SMILESCC(OC(CI)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H16FIO/c1-12(13-5-3-2-4-6-13)19-16(11-18)14-7-9-15(17)10-8-14/h2-10,12,16H,11H2,1H3
InChIKeyLMLNCGQRQZZPPS-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.21
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene?
The IUPAC name of 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene (CID 114772880) is 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene is CC(OC(CI)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene?
The InChIKey is LMLNCGQRQZZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIO/c1-12(13-5-3-2-4-6-13)19-16(11-18)14-7-9-15(17)10-8-14/h2-10,12,16H,11H2,1H3.
What are the key properties of 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene?
1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene has a molecular weight of 370.21 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene is sourced from PubChem (CID 114772880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).