4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine

C13H17ClFNO — CID 104794846

IUPAC4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
SMILESCOc1cccc(CN2CCC(Cl)CC2)c1F
InChIInChI=1S/C13H17ClFNO/c1-17-12-4-2-3-10(13(12)15)9-16-7-5-11(14)6-8-16/h2-4,11H,5-9H2,1H3
InChIKeyOAEBKTKIAJSHKT-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.04
Rot. Bonds3

About 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine

4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine (PubChem CID 104794846) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
PubChem CID104794846
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
SMILESCOc1cccc(CN2CCC(Cl)CC2)c1F
InChIInChI=1S/C13H17ClFNO/c1-17-12-4-2-3-10(13(12)15)9-16-7-5-11(14)6-8-16/h2-4,11H,5-9H2,1H3
InChIKeyOAEBKTKIAJSHKT-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 104792852
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 104792411
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
1-[(3-cyclopropyloxy-2-fluorophenyl)methyl]-4-methoxypiperidine
CID 138034260
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
3-cyclopropyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453904
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine?
The IUPAC name of 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine (CID 104794846) is 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine is COc1cccc(CN2CCC(Cl)CC2)c1F.
What is the InChIKey of 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine?
The InChIKey is OAEBKTKIAJSHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-17-12-4-2-3-10(13(12)15)9-16-7-5-11(14)6-8-16/h2-4,11H,5-9H2,1H3.
What are the key properties of 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine?
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine has a molecular weight of 257.74 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 104794846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).