N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine

C13H13ClFNS — CID 28582416

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine
SMILESFc1ccc(CNCCc2cccs2)c(Cl)c1
InChIInChI=1S/C13H13ClFNS/c14-13-8-11(15)4-3-10(13)9-16-6-5-12-2-1-7-17-12/h1-4,7-8,16H,5-6,9H2
InChIKeySPUWRBMGJIRWMV-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.87
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 28582416) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine
PubChem CID28582416
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine
SMILESFc1ccc(CNCCc2cccs2)c(Cl)c1
InChIInChI=1S/C13H13ClFNS/c14-13-8-11(15)4-3-10(13)9-16-6-5-12-2-1-7-17-12/h1-4,7-8,16H,5-6,9H2
InChIKeySPUWRBMGJIRWMV-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine (CID 28582416) is N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine is Fc1ccc(CNCCc2cccs2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is SPUWRBMGJIRWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c14-13-8-11(15)4-3-10(13)9-16-6-5-12-2-1-7-17-12/h1-4,7-8,16H,5-6,9H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 269.77 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 28582416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).