[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride

C13H17Cl2FN2O — CID 119465102

IUPAC[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H16ClFN2O.ClH/c14-12-6-10(15)3-4-11(12)13(18)17-5-1-2-9(7-16)8-17;/h3-4,6,9H,1-2,5,7-8,16H2;1H
InChIKeyPWXOVHFWUURKJD-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.71
Rot. Bonds2

About [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride

[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride (PubChem CID 119465102) has the molecular formula C13H17Cl2FN2O and a molecular weight of 307.20 g/mol. Its IUPAC name is [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
PubChem CID119465102
Molecular FormulaC13H17Cl2FN2O
Molecular Weight307.20 g/mol
Exact Mass306.07
IUPAC Name[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H16ClFN2O.ClH/c14-12-6-10(15)3-4-11(12)13(18)17-5-1-2-9(7-16)8-17;/h3-4,6,9H,1-2,5,7-8,16H2;1H
InChIKeyPWXOVHFWUURKJD-UHFFFAOYSA-N
XLogP2.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
[3-(aminomethyl)piperidin-1-yl]-(4-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119465115
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119464843
(2-chloro-4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205270
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
(2-chloro-4-fluorophenyl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
CID 126805764
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044940
[3-(aminomethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66484755
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119464932

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride (CID 119465102) is [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride is Cl.NCC1CCCN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride?
The InChIKey is PWXOVHFWUURKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O.ClH/c14-12-6-10(15)3-4-11(12)13(18)17-5-1-2-9(7-16)8-17;/h3-4,6,9H,1-2,5,7-8,16H2;1H.
What are the key properties of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride?
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride has a molecular weight of 307.20 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119465102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).