1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine

C13H18ClFIN3 — CID 172626698

IUPAC1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(F)CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H18ClFIN3/c1-18(2)9-13(15)3-5-19(6-4-13)11-7-12(14)17-8-10(11)16/h7-8H,3-6,9H2,1-2H3
InChIKeyZIFAGVOJBCJPGS-UHFFFAOYSA-N
MW397.66 g/mol
LogP3.21
Rot. Bonds3

About 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine

1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 172626698) has the molecular formula C13H18ClFIN3 and a molecular weight of 397.66 g/mol. Its IUPAC name is 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
PubChem CID172626698
Molecular FormulaC13H18ClFIN3
Molecular Weight397.66 g/mol
Exact Mass397.02
IUPAC Name1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(F)CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H18ClFIN3/c1-18(2)9-13(15)3-5-19(6-4-13)11-7-12(14)17-8-10(11)16/h7-8H,3-6,9H2,1-2H3
InChIKeyZIFAGVOJBCJPGS-UHFFFAOYSA-N
XLogP3.21
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(3-Chloropyridin-4-yl)piperazine
CID 11651319
2-Chloro-5-[(2-methylpiperidin-1-yl)methyl]pyridine
CID 3711158
Pyridine, 4-(4-methyl-1-piperidinyl)-
CID 157352
2-Chloro-5-(piperidin-1-ylmethyl)pyridine
CID 1473525
(1-(3,5-Dichloropyridin-4-yl)piperidin-4-yl)methanamine
CID 45275783
2-Chloro-5-iodopyridin-4-amine
CID 45480366
3,5-Dichloro-4-piperidin-1-ylpyridine
CID 101493931
1-(2-Chloropyridin-4-yl)piperazine
CID 21274462
2-Chloro-5-fluoropyridin-4-amine
CID 22284035
2-Chloro-3-iodopyridin-4-amine
CID 24229208
2-Chloro-4-(piperidin-1-yl)pyridine
CID 53217413
[(2-Chloropyridin-4-yl)methyl]dimethylamine
CID 62471619

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine (CID 172626698) is 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine is CN(C)CC1(F)CCN(c2cc(Cl)ncc2I)CC1.
What is the InChIKey of 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is ZIFAGVOJBCJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFIN3/c1-18(2)9-13(15)3-5-19(6-4-13)11-7-12(14)17-8-10(11)16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 397.66 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-5-iodo-4-pyridinyl)-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 172626698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).