1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C14H18ClFN2 — CID 114034780

IUPAC1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESFc1cnc(N2CCCC3CCCC32)c(CCl)c1
InChIInChI=1S/C14H18ClFN2/c15-8-11-7-12(16)9-17-14(11)18-6-2-4-10-3-1-5-13(10)18/h7,9-10,13H,1-6,8H2
InChIKeyVOOUBHPMEPESFM-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.73
Rot. Bonds2

About 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 114034780) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID114034780
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESFc1cnc(N2CCCC3CCCC32)c(CCl)c1
InChIInChI=1S/C14H18ClFN2/c15-8-11-7-12(16)9-17-14(11)18-6-2-4-10-3-1-5-13(10)18/h7,9-10,13H,1-6,8H2
InChIKeyVOOUBHPMEPESFM-UHFFFAOYSA-N
XLogP3.73
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319793
1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43628379
(4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727193
2-[2-(chloromethyl)pyrrolidin-1-yl]-3,5-difluoropyridine
CID 112676541
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine
CID 102728419
4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62000950
1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320115
1-(3-bromo-5-methyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 105367974
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 83184745
(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129413710
(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727745
[2-(2-cyclopentylpyrrolidin-1-yl)-3-fluoro-4-pyridinyl]methanol
CID 105383020

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 114034780) is 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is Fc1cnc(N2CCCC3CCCC32)c(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is VOOUBHPMEPESFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2/c15-8-11-7-12(16)9-17-14(11)18-6-2-4-10-3-1-5-13(10)18/h7,9-10,13H,1-6,8H2.
What are the key properties of 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 268.76 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 114034780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).