5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene

C17H17F2IO2 — CID 154029735

IUPAC5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1OCCCOc1ccc(F)cc1I
InChIInChI=1S/C17H17F2IO2/c1-11-8-14(19)9-12(2)17(11)22-7-3-6-21-16-5-4-13(18)10-15(16)20/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYPYWRKIXVRYJID-UHFFFAOYSA-N
MW418.22 g/mol
LogP5.03
Rot. Bonds6

About 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene

5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene (PubChem CID 154029735) has the molecular formula C17H17F2IO2 and a molecular weight of 418.22 g/mol. Its IUPAC name is 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene
PubChem CID154029735
Molecular FormulaC17H17F2IO2
Molecular Weight418.22 g/mol
Exact Mass418.02
IUPAC Name5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1OCCCOc1ccc(F)cc1I
InChIInChI=1S/C17H17F2IO2/c1-11-8-14(19)9-12(2)17(11)22-7-3-6-21-16-5-4-13(18)10-15(16)20/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYPYWRKIXVRYJID-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.22
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluoro-2-iodophenoxy)ethoxy]-2-iodo-4-methylbenzene
CID 130444426
CID 155601706
CID 155601706
1-(4-bromobutoxy)-4-fluoro-2-iodobenzene
CID 156504900
2-[3-(2,4-difluoro-6-iodophenoxy)propoxy]-1,5-difluoro-3-iodobenzene
CID 58516556
4-fluoro-1-[3-(4-fluoro-2-iodophenoxy)-2-iodopropoxy]-2-iodobenzene
CID 129132935
4-fluoro-2-methyl-1-(4-methylpentoxy)benzene
CID 83168738
5-(4-fluoro-2-methylphenoxy)pentan-2-one
CID 59148010
6-(4-fluoro-2-methylphenoxy)hexan-3-one
CID 106802146
4-fluoro-2-iodo-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 175686923
3,6-difluoro-1-methylnaphthalene
CID 138605249
3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine
CID 165176504
2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene?
The IUPAC name of 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene (CID 154029735) is 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene.
What is the SMILES notation for 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene?
The canonical SMILES for 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1OCCCOc1ccc(F)cc1I.
What is the InChIKey of 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene?
The InChIKey is YPYWRKIXVRYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2IO2/c1-11-8-14(19)9-12(2)17(11)22-7-3-6-21-16-5-4-13(18)10-15(16)20/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene?
5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene has a molecular weight of 418.22 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(4-fluoro-2-iodophenoxy)propoxy]-1,3-dimethylbenzene is sourced from PubChem (CID 154029735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).