4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine

C14H13ClIN — CID 66460565

IUPAC4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Cl)c1cccc(I)c1
InChIInChI=1S/C14H13ClIN/c1-10(11-5-7-17-8-6-11)14(15)12-3-2-4-13(16)9-12/h2-10,14H,1H3
InChIKeyKWVRPHBHLWCXOD-UHFFFAOYSA-N
MW357.62 g/mol
LogP4.77
Rot. Bonds3

About 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine

4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine (PubChem CID 66460565) has the molecular formula C14H13ClIN and a molecular weight of 357.62 g/mol. Its IUPAC name is 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine
PubChem CID66460565
Molecular FormulaC14H13ClIN
Molecular Weight357.62 g/mol
Exact Mass356.98
IUPAC Name4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Cl)c1cccc(I)c1
InChIInChI=1S/C14H13ClIN/c1-10(11-5-7-17-8-6-11)14(15)12-3-2-4-13(16)9-12/h2-10,14H,1H3
InChIKeyKWVRPHBHLWCXOD-UHFFFAOYSA-N
XLogP4.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.62
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine?
The IUPAC name of 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine (CID 66460565) is 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine.
What is the SMILES notation for 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine?
The canonical SMILES for 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine is CC(c1ccncc1)C(Cl)c1cccc(I)c1.
What is the InChIKey of 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine?
The InChIKey is KWVRPHBHLWCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClIN/c1-10(11-5-7-17-8-6-11)14(15)12-3-2-4-13(16)9-12/h2-10,14H,1H3.
What are the key properties of 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine?
4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine has a molecular weight of 357.62 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine is sourced from PubChem (CID 66460565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).