3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide

C13H14Cl2INO2 — CID 106300373

IUPAC3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14Cl2INO2/c14-8-13(3-5-19-6-4-13)17-12(18)9-1-2-11(16)10(15)7-9/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyDJGXKAOOCLKABA-UHFFFAOYSA-N
MW414.07 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide

3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide (PubChem CID 106300373) has the molecular formula C13H14Cl2INO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
PubChem CID106300373
Molecular FormulaC13H14Cl2INO2
Molecular Weight414.07 g/mol
Exact Mass412.94
IUPAC Name3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14Cl2INO2/c14-8-13(3-5-19-6-4-13)17-12(18)9-1-2-11(16)10(15)7-9/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyDJGXKAOOCLKABA-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-3-iodobenzamide
CID 106300481
3-chloro-4-iodo-N-(3-methyloxolan-3-yl)benzamide
CID 103852243
5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
CID 106300421
3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 103212407
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzamide
CID 103954122
3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]-4-iodobenzamide
CID 103212632
5-chloro-N-[4-(chloromethyl)oxan-4-yl]furan-2-carboxamide
CID 106300283
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
CID 103212546
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300315
3-chloro-4-iodo-N-(1-methylcyclohexyl)benzamide
CID 103222033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide?
The IUPAC name of 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide (CID 106300373) is 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide.
What is the SMILES notation for 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide?
The canonical SMILES for 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide is O=C(NC1(CCl)CCOCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide?
The InChIKey is DJGXKAOOCLKABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO2/c14-8-13(3-5-19-6-4-13)17-12(18)9-1-2-11(16)10(15)7-9/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide?
3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide has a molecular weight of 414.07 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide is sourced from PubChem (CID 106300373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).