1-(4-chloro-2-iodophenyl)azepane

C12H15ClIN — CID 107641046

IUPAC1-(4-chloro-2-iodophenyl)azepane
SMILESClc1ccc(N2CCCCCC2)c(I)c1
InChIInChI=1S/C12H15ClIN/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
InChIKeyNRUFWAWPULYDNA-UHFFFAOYSA-N
MW335.62 g/mol
LogP4.32
Rot. Bonds1

About 1-(4-chloro-2-iodophenyl)azepane

1-(4-chloro-2-iodophenyl)azepane (PubChem CID 107641046) has the molecular formula C12H15ClIN and a molecular weight of 335.62 g/mol. Its IUPAC name is 1-(4-chloro-2-iodophenyl)azepane.

Molecular Properties

Compound Name1-(4-chloro-2-iodophenyl)azepane
PubChem CID107641046
Molecular FormulaC12H15ClIN
Molecular Weight335.62 g/mol
Exact Mass334.99
IUPAC Name1-(4-chloro-2-iodophenyl)azepane
SMILESClc1ccc(N2CCCCCC2)c(I)c1
InChIInChI=1S/C12H15ClIN/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
InChIKeyNRUFWAWPULYDNA-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane
CID 107641023
5-(4-chloro-2-iodophenyl)-5-azaspiro[2.3]hexane
CID 107641028
2-(5-chloro-2-piperidin-1-ylphenyl)ethanamine
CID 114860401
2-(azepan-1-yl)-4-chloroaniline
CID 79688976
1-(4-chloro-2-iodophenyl)-N-cyclopropylpiperidin-3-amine
CID 107639795
1-(4-chloro-2-iodophenyl)-3,3-diethylazetidine
CID 107641033
1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
CID 107639977
[2-(azepan-1-yl)-5-chlorophenyl]methanamine
CID 62493124
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
1-(2-chloro-4-fluorophenyl)piperidine
CID 174904360
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-iodophenyl)azepane?
The IUPAC name of 1-(4-chloro-2-iodophenyl)azepane (CID 107641046) is 1-(4-chloro-2-iodophenyl)azepane.
What is the SMILES notation for 1-(4-chloro-2-iodophenyl)azepane?
The canonical SMILES for 1-(4-chloro-2-iodophenyl)azepane is Clc1ccc(N2CCCCCC2)c(I)c1.
What is the InChIKey of 1-(4-chloro-2-iodophenyl)azepane?
The InChIKey is NRUFWAWPULYDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClIN/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-(4-chloro-2-iodophenyl)azepane?
1-(4-chloro-2-iodophenyl)azepane has a molecular weight of 335.62 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-iodophenyl)azepane is sourced from PubChem (CID 107641046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).