[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone

C14H18ClFN2O — CID 124603271

IUPAC[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone
SMILESC[C@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@@H]1CN
InChIInChI=1S/C14H18ClFN2O/c1-9-4-3-7-18(12(9)8-17)14(19)10-5-2-6-11(16)13(10)15/h2,5-6,9,12H,3-4,7-8,17H2,1H3/t9-,12+/m0/s1
InChIKeyGJSXWXCGPZVBPZ-JOYOIKCWSA-N
MW284.76 g/mol
LogP2.68
Rot. Bonds2

About [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone

[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone (PubChem CID 124603271) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone
PubChem CID124603271
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone
SMILESC[C@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@@H]1CN
InChIInChI=1S/C14H18ClFN2O/c1-9-4-3-7-18(12(9)8-17)14(19)10-5-2-6-11(16)13(10)15/h2,5-6,9,12H,3-4,7-8,17H2,1H3/t9-,12+/m0/s1
InChIKeyGJSXWXCGPZVBPZ-JOYOIKCWSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 95357640
[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64950110
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102783511
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576164
[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 129025881
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357692
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357690
(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650488
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597323

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone?
The IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone (CID 124603271) is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone.
What is the SMILES notation for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone?
The canonical SMILES for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone is C[C@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@@H]1CN.
What is the InChIKey of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone?
The InChIKey is GJSXWXCGPZVBPZ-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-9-4-3-7-18(12(9)8-17)14(19)10-5-2-6-11(16)13(10)15/h2,5-6,9,12H,3-4,7-8,17H2,1H3/t9-,12+/m0/s1.
What are the key properties of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone?
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone has a molecular weight of 284.76 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone is sourced from PubChem (CID 124603271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).