1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene

C14H20ClIO — CID 114774490

IUPAC1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
SMILESCC(C)(C)CCOC(CI)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClIO/c1-14(2,3)7-8-17-13(10-16)11-5-4-6-12(15)9-11/h4-6,9,13H,7-8,10H2,1-3H3
InChIKeyLSLXFICYZLXIPW-UHFFFAOYSA-N
MW366.67 g/mol
LogP5.27
Rot. Bonds5

About 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene

1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene (PubChem CID 114774490) has the molecular formula C14H20ClIO and a molecular weight of 366.67 g/mol. Its IUPAC name is 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
PubChem CID114774490
Molecular FormulaC14H20ClIO
Molecular Weight366.67 g/mol
Exact Mass366.02
IUPAC Name1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
SMILESCC(C)(C)CCOC(CI)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClIO/c1-14(2,3)7-8-17-13(10-16)11-5-4-6-12(15)9-11/h4-6,9,13H,7-8,10H2,1-3H3
InChIKeyLSLXFICYZLXIPW-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 55.27
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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Related Compounds

1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109
1-chloro-3-[1-(2,2-difluoropropoxy)-2-iodoethyl]benzene
CID 165493406
1-chloro-3-(2-iodo-1-propan-2-yloxyethyl)benzene
CID 114772102
1-chloro-2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]benzene
CID 114772826
1-bromo-2-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774524
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
1-chloro-3-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772471
2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane
CID 114772647
N-[2-(3-chlorophenyl)-2-(2-propan-2-yloxyethoxy)ethyl]propan-2-amine
CID 62108478
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
[2-(3-chlorophenyl)-2-(2-hydroxyethoxy)ethyl] acetate
CID 67713729

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
The IUPAC name of 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene (CID 114774490) is 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene.
What is the SMILES notation for 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
The canonical SMILES for 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene is CC(C)(C)CCOC(CI)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
The InChIKey is LSLXFICYZLXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClIO/c1-14(2,3)7-8-17-13(10-16)11-5-4-6-12(15)9-11/h4-6,9,13H,7-8,10H2,1-3H3.
What are the key properties of 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene has a molecular weight of 366.67 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene is sourced from PubChem (CID 114774490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).