2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine

C12H13ClF3IN2 — CID 172626664

IUPAC2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine
SMILESFC(F)(F)CC1CCCN(c2cc(Cl)ncc2I)C1
InChIInChI=1S/C12H13ClF3IN2/c13-11-4-10(9(17)6-18-11)19-3-1-2-8(7-19)5-12(14,15)16/h4,6,8H,1-3,5,7H2
InChIKeyOIZKEXLZMOPIFT-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.51
Rot. Bonds2

About 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine

2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine (PubChem CID 172626664) has the molecular formula C12H13ClF3IN2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine
PubChem CID172626664
Molecular FormulaC12H13ClF3IN2
Molecular Weight404.60 g/mol
Exact Mass403.98
IUPAC Name2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine
SMILESFC(F)(F)CC1CCCN(c2cc(Cl)ncc2I)C1
InChIInChI=1S/C12H13ClF3IN2/c13-11-4-10(9(17)6-18-11)19-3-1-2-8(7-19)5-12(14,15)16/h4,6,8H,1-3,5,7H2
InChIKeyOIZKEXLZMOPIFT-UHFFFAOYSA-N
XLogP4.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol
CID 167426940
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
2-[3-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80673381
3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304073
[1-(2-chloro-5-iodo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676959
5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 106767232
4-chloro-6-[(3S)-3-(methoxymethyl)piperidin-1-yl]pyrimidine
CID 129414399
5-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 61404189
2-chloro-6-[3-(methoxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 106588148
4-[3-(bromomethyl)piperidin-1-yl]-3-chloropyridine
CID 80674261

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine?
The IUPAC name of 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine (CID 172626664) is 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine is FC(F)(F)CC1CCCN(c2cc(Cl)ncc2I)C1.
What is the InChIKey of 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine?
The InChIKey is OIZKEXLZMOPIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3IN2/c13-11-4-10(9(17)6-18-11)19-3-1-2-8(7-19)5-12(14,15)16/h4,6,8H,1-3,5,7H2.
What are the key properties of 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine?
2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine has a molecular weight of 404.60 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-4-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 172626664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).