[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone

C14H18ClFN2O — CID 117044940

IUPAC[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
SMILESCc1cc(Cl)c(C(=O)N2CCCC(CN)C2)cc1F
InChIInChI=1S/C14H18ClFN2O/c1-9-5-12(15)11(6-13(9)16)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,7-8,17H2,1H3
InChIKeyYEJBJESMUHCYFX-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.60
Rot. Bonds2

About [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone

[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone (PubChem CID 117044940) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
PubChem CID117044940
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
SMILESCc1cc(Cl)c(C(=O)N2CCCC(CN)C2)cc1F
InChIInChI=1S/C14H18ClFN2O/c1-9-5-12(15)11(6-13(9)16)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,7-8,17H2,1H3
InChIKeyYEJBJESMUHCYFX-UHFFFAOYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044955
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701232
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119465102
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119464843
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701234
[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771490
[3-(aminomethyl)piperidin-1-yl]-(4-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119465115
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
[3-(aminomethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66484755

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone (CID 117044940) is [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone is Cc1cc(Cl)c(C(=O)N2CCCC(CN)C2)cc1F.
What is the InChIKey of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone?
The InChIKey is YEJBJESMUHCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-9-5-12(15)11(6-13(9)16)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,7-8,17H2,1H3.
What are the key properties of [3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone?
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone has a molecular weight of 284.76 g/mol, XLogP of 2.60, 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-5-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 117044940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).