N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine

C12H16ClFN2 — CID 115207813

IUPACN-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
SMILESFc1ccc(CCNCC2CNC2)cc1Cl
InChIInChI=1S/C12H16ClFN2/c13-11-5-9(1-2-12(11)14)3-4-15-6-10-7-16-8-10/h1-2,5,10,15-16H,3-4,6-8H2
InChIKeyVNBOGFPEFHECEL-UHFFFAOYSA-N
MW242.72 g/mol
LogP1.83
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine

N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine (PubChem CID 115207813) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
PubChem CID115207813
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC NameN-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
SMILESFc1ccc(CCNCC2CNC2)cc1Cl
InChIInChI=1S/C12H16ClFN2/c13-11-5-9(1-2-12(11)14)3-4-15-6-10-7-16-8-10/h1-2,5,10,15-16H,3-4,6-8H2
InChIKeyVNBOGFPEFHECEL-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961768
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[2-(3-chloro-4-fluorophenyl)ethyl]pyrrolidin-3-amine
CID 115119037
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclopropanamine
CID 80503769
1-[2-(3-chloro-4-fluorophenyl)ethylamino]propan-2-one
CID 115235038
2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208973
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclobutanecarboxamide
CID 110790515
3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine
CID 103042423
2-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208972
N-[2-(3-chloro-4-fluorophenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795926
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123830306

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
The IUPAC name of N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine (CID 115207813) is N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
The canonical SMILES for N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine is Fc1ccc(CCNCC2CNC2)cc1Cl.
What is the InChIKey of N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
The InChIKey is VNBOGFPEFHECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c13-11-5-9(1-2-12(11)14)3-4-15-6-10-7-16-8-10/h1-2,5,10,15-16H,3-4,6-8H2.
What are the key properties of N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine has a molecular weight of 242.72 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine is sourced from PubChem (CID 115207813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).