N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine

C13H12BrClFNS — CID 106042182

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESFc1cc(Br)ccc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C13H12BrClFNS/c14-10-2-1-9(12(16)7-10)8-17-6-5-11-3-4-13(15)18-11/h1-4,7,17H,5-6,8H2
InChIKeyZIKMEBMCJNZWIT-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.64
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine

N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 106042182) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
PubChem CID106042182
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESFc1cc(Br)ccc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C13H12BrClFNS/c14-10-2-1-9(12(16)7-10)8-17-6-5-11-3-4-13(15)18-11/h1-4,7,17H,5-6,8H2
InChIKeyZIKMEBMCJNZWIT-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.64
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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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 114139873
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106034153
1-(4-bromo-2-fluorophenyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 106042044
2-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 113223446
5-bromo-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-fluoropyridin-2-amine
CID 106039969
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 106042186
N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910576
N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 65231014
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 115619711

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine (CID 106042182) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine is Fc1cc(Br)ccc1CNCCc1ccc(Cl)s1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is ZIKMEBMCJNZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c14-10-2-1-9(12(16)7-10)8-17-6-5-11-3-4-13(15)18-11/h1-4,7,17H,5-6,8H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 348.67 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 106042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).