1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene

C12H13ClF3IO — CID 114774807

IUPAC1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
SMILESFC(F)(F)CCCOC(CI)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3IO/c13-10-4-2-9(3-5-10)11(8-17)18-7-1-6-12(14,15)16/h2-5,11H,1,6-8H2
InChIKeyAOZFWJBBMLSXLD-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.18
Rot. Bonds6

About 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene

1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene (PubChem CID 114774807) has the molecular formula C12H13ClF3IO and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
PubChem CID114774807
Molecular FormulaC12H13ClF3IO
Molecular Weight392.59 g/mol
Exact Mass391.97
IUPAC Name1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
SMILESFC(F)(F)CCCOC(CI)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3IO/c13-10-4-2-9(3-5-10)11(8-17)18-7-1-6-12(14,15)16/h2-5,11H,1,6-8H2
InChIKeyAOZFWJBBMLSXLD-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792495
1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814
1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526
2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82789383
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
CID 82791919
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636
1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene
CID 114774977
1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
CID 114774460
N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
CID 82783070
4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline
CID 82789714
1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774507
1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774490

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
The IUPAC name of 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene (CID 114774807) is 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
The canonical SMILES for 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene is FC(F)(F)CCCOC(CI)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
The InChIKey is AOZFWJBBMLSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3IO/c13-10-4-2-9(3-5-10)11(8-17)18-7-1-6-12(14,15)16/h2-5,11H,1,6-8H2.
What are the key properties of 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene has a molecular weight of 392.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene is sourced from PubChem (CID 114774807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).