[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride

C13H16Cl3FN2O — CID 119466333

IUPAC[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2FN2O.ClH/c14-10-6-11(15)12(16)5-9(10)13(19)18-4-2-1-3-8(18)7-17;/h5-6,8H,1-4,7,17H2;1H
InChIKeyUALFHPKYRBQMAZ-UHFFFAOYSA-N
MW341.64 g/mol
LogP3.51
Rot. Bonds2

About [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride

[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride (PubChem CID 119466333) has the molecular formula C13H16Cl3FN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
PubChem CID119466333
Molecular FormulaC13H16Cl3FN2O
Molecular Weight341.64 g/mol
Exact Mass340.03
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2FN2O.ClH/c14-10-6-11(15)12(16)5-9(10)13(19)18-4-2-1-3-8(18)7-17;/h5-6,8H,1-4,7,17H2;1H
InChIKeyUALFHPKYRBQMAZ-UHFFFAOYSA-N
XLogP3.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
CID 82772459
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119469020
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[2-(aminomethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone;hydrochloride
CID 119467676
[2-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701238
[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63754525
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119468080
N-[3-[2-(aminomethyl)piperidine-1-carbonyl]-4-chlorophenyl]-2-methylpropanamide;hydrochloride
CID 119469857
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone
CID 119632203

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride (CID 119466333) is [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride is Cl.NCC1CCCCN1C(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride?
The InChIKey is UALFHPKYRBQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O.ClH/c14-10-6-11(15)12(16)5-9(10)13(19)18-4-2-1-3-8(18)7-17;/h5-6,8H,1-4,7,17H2;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride has a molecular weight of 341.64 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119466333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).