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

C14H16Cl2INO — CID 106838833

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2INO/c1-9(15)10-4-6-18(7-5-10)14(19)11-2-3-13(17)12(16)8-11/h2-3,8-10H,4-7H2,1H3
InChIKeyAOBOUIZSZRPXJJ-UHFFFAOYSA-N
MW412.10 g/mol
LogP4.42
Rot. Bonds2

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

[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone (PubChem CID 106838833) has the molecular formula C14H16Cl2INO and a molecular weight of 412.10 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
PubChem CID106838833
Molecular FormulaC14H16Cl2INO
Molecular Weight412.10 g/mol
Exact Mass410.97
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2INO/c1-9(15)10-4-6-18(7-5-10)14(19)11-2-3-13(17)12(16)8-11/h2-3,8-10H,4-7H2,1H3
InChIKeyAOBOUIZSZRPXJJ-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.10
LogP ≤ 54.42
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

(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729122
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103734756
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone (CID 106838833) is [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone is CC(Cl)C1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
The InChIKey is AOBOUIZSZRPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2INO/c1-9(15)10-4-6-18(7-5-10)14(19)11-2-3-13(17)12(16)8-11/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone has a molecular weight of 412.10 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone is sourced from PubChem (CID 106838833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).