1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine

C12H15Cl2FN2 — CID 120834490

IUPAC1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine
SMILESNC1CCN(Cc2ccc(F)c(Cl)c2Cl)CC1
InChIInChI=1S/C12H15Cl2FN2/c13-11-8(1-2-10(15)12(11)14)7-17-5-3-9(16)4-6-17/h1-2,9H,3-7,16H2
InChIKeyLVOKUBXJKQPFDK-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.06
Rot. Bonds2

About 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine

1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 120834490) has the molecular formula C12H15Cl2FN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine
PubChem CID120834490
Molecular FormulaC12H15Cl2FN2
Molecular Weight277.17 g/mol
Exact Mass276.06
IUPAC Name1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine
SMILESNC1CCN(Cc2ccc(F)c(Cl)c2Cl)CC1
InChIInChI=1S/C12H15Cl2FN2/c13-11-8(1-2-10(15)12(11)14)7-17-5-3-9(16)4-6-17/h1-2,9H,3-7,16H2
InChIKeyLVOKUBXJKQPFDK-UHFFFAOYSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.06
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

2-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843537
2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 120844234
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120835764
1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 11368047
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-amine
CID 175660028
1-[(4-ethyl-3-fluorophenyl)methyl]piperidin-4-amine
CID 147437638
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
1-[(2-ethyl-6-fluorophenyl)methyl]piperidin-4-amine
CID 120834571

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine (CID 120834490) is 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine is NC1CCN(Cc2ccc(F)c(Cl)c2Cl)CC1.
What is the InChIKey of 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is LVOKUBXJKQPFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FN2/c13-11-8(1-2-10(15)12(11)14)7-17-5-3-9(16)4-6-17/h1-2,9H,3-7,16H2.
What are the key properties of 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine?
1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 277.17 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 120834490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).