2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol

C13H17Cl2FN2O — CID 23069264

IUPAC2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol
SMILESNCC1(F)CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C13H17Cl2FN2O/c14-10-5-9(12(19)11(15)6-10)7-18-3-1-13(16,8-17)2-4-18/h5-6,19H,1-4,7-8,17H2
InChIKeySTDDPEUKWBLDTQ-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.96
Rot. Bonds3

About 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol

2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol (PubChem CID 23069264) has the molecular formula C13H17Cl2FN2O and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol
PubChem CID23069264
Molecular FormulaC13H17Cl2FN2O
Molecular Weight307.20 g/mol
Exact Mass306.07
IUPAC Name2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol
SMILESNCC1(F)CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C13H17Cl2FN2O/c14-10-5-9(12(19)11(15)6-10)7-18-3-1-13(16,8-17)2-4-18/h5-6,19H,1-4,7-8,17H2
InChIKeySTDDPEUKWBLDTQ-UHFFFAOYSA-N
XLogP2.96
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol (CID 23069264) is 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol is NCC1(F)CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol?
The InChIKey is STDDPEUKWBLDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN2O/c14-10-5-9(12(19)11(15)6-10)7-18-3-1-13(16,8-17)2-4-18/h5-6,19H,1-4,7-8,17H2.
What are the key properties of 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol?
2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol has a molecular weight of 307.20 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-4-fluoropiperidin-1-yl]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 23069264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).