[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone

C14H18F2N2O — CID 95357690

IUPAC[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2ccc(F)c(F)c2)[C@@H]1CN
InChIInChI=1S/C14H18F2N2O/c1-9-3-2-6-18(13(9)8-17)14(19)10-4-5-11(15)12(16)7-10/h4-5,7,9,13H,2-3,6,8,17H2,1H3/t9-,13-/m1/s1
InChIKeyPGKHXVXWDCHPJK-NOZJJQNGSA-N
MW268.31 g/mol
LogP2.16
Rot. Bonds2

About [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone

[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 95357690) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID95357690
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2ccc(F)c(F)c2)[C@@H]1CN
InChIInChI=1S/C14H18F2N2O/c1-9-3-2-6-18(13(9)8-17)14(19)10-4-5-11(15)12(16)7-10/h4-5,7,9,13H,2-3,6,8,17H2,1H3/t9-,13-/m1/s1
InChIKeyPGKHXVXWDCHPJK-NOZJJQNGSA-N
XLogP2.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357692
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 86777596
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 95357681
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 95357640
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705006
3-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide;hydrochloride
CID 119597231
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 119596951
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597323
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576164
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119597340
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119597224

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone (CID 95357690) is [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone is C[C@@H]1CCCN(C(=O)c2ccc(F)c(F)c2)[C@@H]1CN.
What is the InChIKey of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is PGKHXVXWDCHPJK-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-9-3-2-6-18(13(9)8-17)14(19)10-4-5-11(15)12(16)7-10/h4-5,7,9,13H,2-3,6,8,17H2,1H3/t9-,13-/m1/s1.
What are the key properties of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone?
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 268.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 95357690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).