1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride

C14H20Cl3FN2 — CID 120835764

IUPAC1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(Cc2ccc(F)c(Cl)c2Cl)C1.Cl
InChIInChI=1S/C14H19Cl2FN2.ClH/c1-18-7-10-3-2-6-19(8-10)9-11-4-5-12(17)14(16)13(11)15;/h4-5,10,18H,2-3,6-9H2,1H3;1H
InChIKeyJFGXMADHBZBVIU-UHFFFAOYSA-N
MW341.69 g/mol
LogP3.99
Rot. Bonds4

About 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120835764) has the molecular formula C14H20Cl3FN2 and a molecular weight of 341.69 g/mol. Its IUPAC name is 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID120835764
Molecular FormulaC14H20Cl3FN2
Molecular Weight341.69 g/mol
Exact Mass340.07
IUPAC Name1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(Cc2ccc(F)c(Cl)c2Cl)C1.Cl
InChIInChI=1S/C14H19Cl2FN2.ClH/c1-18-7-10-3-2-6-19(8-10)9-11-4-5-12(17)14(16)13(11)15;/h4-5,10,18H,2-3,6-9H2,1H3;1H
InChIKeyJFGXMADHBZBVIU-UHFFFAOYSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 114849863
1-[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914801
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
2-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843537
1-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914421
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
1-[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120965928
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267587
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42254398
1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride (CID 120835764) is 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN(Cc2ccc(F)c(Cl)c2Cl)C1.Cl.
What is the InChIKey of 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is JFGXMADHBZBVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2.ClH/c1-18-7-10-3-2-6-19(8-10)9-11-4-5-12(17)14(16)13(11)15;/h4-5,10,18H,2-3,6-9H2,1H3;1H.
What are the key properties of 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 341.69 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120835764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).