[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C14H17ClFNO2 — CID 63394926

IUPAC[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CCl)cc1F
InChIInChI=1S/C14H17ClFNO2/c1-19-13-6-5-10(8-12(13)16)14(18)17-7-3-2-4-11(17)9-15/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyPEELJMTYOJDIRW-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.07
Rot. Bonds3

About [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 63394926) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID63394926
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CCl)cc1F
InChIInChI=1S/C14H17ClFNO2/c1-19-13-6-5-10(8-12(13)16)14(18)17-7-3-2-4-11(17)9-15/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyPEELJMTYOJDIRW-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.07
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

[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
(3-fluoro-4-methoxyphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546369
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63766326
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 116639025
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 63394926) is [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCC2CCl)cc1F.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is PEELJMTYOJDIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-19-13-6-5-10(8-12(13)16)14(18)17-7-3-2-4-11(17)9-15/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 285.75 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 63394926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).