[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone

C13H15ClINO — CID 55187608

IUPAC[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1CCCC(CCl)C1
InChIInChI=1S/C13H15ClINO/c14-8-10-2-1-7-16(9-10)13(17)11-3-5-12(15)6-4-11/h3-6,10H,1-2,7-9H2
InChIKeyKCFLHTCWQIGHOJ-UHFFFAOYSA-N
MW363.63 g/mol
LogP3.38
Rot. Bonds2

About [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone

[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone (PubChem CID 55187608) has the molecular formula C13H15ClINO and a molecular weight of 363.63 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
PubChem CID55187608
Molecular FormulaC13H15ClINO
Molecular Weight363.63 g/mol
Exact Mass362.99
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1CCCC(CCl)C1
InChIInChI=1S/C13H15ClINO/c14-8-10-2-1-7-16(9-10)13(17)11-3-5-12(15)6-4-11/h3-6,10H,1-2,7-9H2
InChIKeyKCFLHTCWQIGHOJ-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 53.38
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

(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
(3-hydroxypiperidin-1-yl)-(4-iodophenyl)methanone
CID 43390619
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393374
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone (CID 55187608) is [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone is O=C(c1ccc(I)cc1)N1CCCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is KCFLHTCWQIGHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO/c14-8-10-2-1-7-16(9-10)13(17)11-3-5-12(15)6-4-11/h3-6,10H,1-2,7-9H2.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 363.63 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 55187608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).