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

C12H13ClF3IO — CID 114774814

IUPAC1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
SMILESFC(F)(F)CCCOC(CI)c1ccccc1Cl
InChIInChI=1S/C12H13ClF3IO/c13-10-5-2-1-4-9(10)11(8-17)18-7-3-6-12(14,15)16/h1-2,4-5,11H,3,6-8H2
InChIKeyMDJDGXXJACCNLQ-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.18
Rot. Bonds6

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

1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene (PubChem CID 114774814) has the molecular formula C12H13ClF3IO and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
PubChem CID114774814
Molecular FormulaC12H13ClF3IO
Molecular Weight392.59 g/mol
Exact Mass391.97
IUPAC Name1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
SMILESFC(F)(F)CCCOC(CI)c1ccccc1Cl
InChIInChI=1S/C12H13ClF3IO/c13-10-5-2-1-4-9(10)11(8-17)18-7-3-6-12(14,15)16/h1-2,4-5,11H,3,6-8H2
InChIKeyMDJDGXXJACCNLQ-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

1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
CID 114773863
1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774807
1-chloro-2-(2-iodo-1-propoxyethyl)benzene
CID 114772032
1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
CID 103405085
1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene
CID 114774977
1-chloro-2-[1-(2-ethoxyethoxy)-2-iodoethyl]benzene
CID 114772636
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
CID 82792149
2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792734
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
2-(2-chlorophenyl)-2-hexoxyethanamine
CID 55022815
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
1-chloro-2-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772493

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
The IUPAC name of 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene (CID 114774814) is 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
The canonical SMILES for 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene is FC(F)(F)CCCOC(CI)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
The InChIKey is MDJDGXXJACCNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3IO/c13-10-5-2-1-4-9(10)11(8-17)18-7-3-6-12(14,15)16/h1-2,4-5,11H,3,6-8H2.
What are the key properties of 1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene?
1-chloro-2-[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-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene is sourced from PubChem (CID 114774814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).