N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C15H18BrFN2S — CID 43080468

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1ccc(F)c(Br)c1)c1cccs1
InChIInChI=1S/C15H18BrFN2S/c1-19(2)14(15-4-3-7-20-15)10-18-9-11-5-6-13(17)12(16)8-11/h3-8,14,18H,9-10H2,1-2H3
InChIKeyPQIHQEBGDYSCRF-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.04
Rot. Bonds6

About N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 43080468) has the molecular formula C15H18BrFN2S and a molecular weight of 357.29 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID43080468
Molecular FormulaC15H18BrFN2S
Molecular Weight357.29 g/mol
Exact Mass356.04
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1ccc(F)c(Br)c1)c1cccs1
InChIInChI=1S/C15H18BrFN2S/c1-19(2)14(15-4-3-7-20-15)10-18-9-11-5-6-13(17)12(16)8-11/h3-8,14,18H,9-10H2,1-2H3
InChIKeyPQIHQEBGDYSCRF-UHFFFAOYSA-N
XLogP4.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 43080468) is N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CN(C)C(CNCc1ccc(F)c(Br)c1)c1cccs1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is PQIHQEBGDYSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2S/c1-19(2)14(15-4-3-7-20-15)10-18-9-11-5-6-13(17)12(16)8-11/h3-8,14,18H,9-10H2,1-2H3.
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 357.29 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 43080468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).