[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone

C15H19ClFNO — CID 55186874

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCCC(CCCl)C2)c1
InChIInChI=1S/C15H19ClFNO/c1-11-4-5-14(17)13(9-11)15(19)18-8-2-3-12(10-18)6-7-16/h4-5,9,12H,2-3,6-8,10H2,1H3
InChIKeyNTXAWOMIIZEPKP-UHFFFAOYSA-N
MW283.77 g/mol
LogP3.62
Rot. Bonds3

About [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone

[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone (PubChem CID 55186874) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
PubChem CID55186874
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCCC(CCCl)C2)c1
InChIInChI=1S/C15H19ClFNO/c1-11-4-5-14(17)13(9-11)15(19)18-8-2-3-12(10-18)6-7-16/h4-5,9,12H,2-3,6-8,10H2,1H3
InChIKeyNTXAWOMIIZEPKP-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82816079
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 62371639
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
(3-ethoxypiperidin-1-yl)-(2-fluoro-5-methylphenyl)methanone
CID 55083098
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone (CID 55186874) is [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCCC(CCCl)C2)c1.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The InChIKey is NTXAWOMIIZEPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c1-11-4-5-14(17)13(9-11)15(19)18-8-2-3-12(10-18)6-7-16/h4-5,9,12H,2-3,6-8,10H2,1H3.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone has a molecular weight of 283.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 55186874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).