N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine

C18H21ClFN2+ — CID 7370780

IUPACN-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine
SMILESFc1ccc(C[NH+]2CCC(Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H20ClFN2/c19-17-3-1-2-4-18(17)21-16-9-11-22(12-10-16)13-14-5-7-15(20)8-6-14/h1-8,16,21H,9-13H2/p+1
InChIKeyPHLAFQBDKKSPAY-UHFFFAOYSA-O
MW319.83 g/mol
LogP3.14
Rot. Bonds4

About N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine

N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine (PubChem CID 7370780) has the molecular formula C18H21ClFN2+ and a molecular weight of 319.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine
PubChem CID7370780
Molecular FormulaC18H21ClFN2+
Molecular Weight319.83 g/mol
Exact Mass319.14
IUPAC NameN-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine
SMILESFc1ccc(C[NH+]2CCC(Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H20ClFN2/c19-17-3-1-2-4-18(17)21-16-9-11-22(12-10-16)13-14-5-7-15(20)8-6-14/h1-8,16,21H,9-13H2/p+1
InChIKeyPHLAFQBDKKSPAY-UHFFFAOYSA-O
XLogP3.14
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine?
The IUPAC name of N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine (CID 7370780) is N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine.
What is the SMILES notation for N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine?
The canonical SMILES for N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine is Fc1ccc(C[NH+]2CCC(Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine?
The InChIKey is PHLAFQBDKKSPAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClFN2/c19-17-3-1-2-4-18(17)21-16-9-11-22(12-10-16)13-14-5-7-15(20)8-6-14/h1-8,16,21H,9-13H2/p+1.
What are the key properties of N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine?
N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine has a molecular weight of 319.83 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-amine is sourced from PubChem (CID 7370780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).