N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C11H16BrF3N2S — CID 62554162

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCNCc1cc(Br)cs1)CC(F)(F)F
InChIInChI=1S/C11H16BrF3N2S/c1-2-17(8-11(13,14)15)4-3-16-6-10-5-9(12)7-18-10/h5,7,16H,2-4,6,8H2,1H3
InChIKeyKUBBCDGRYVTXDU-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.48
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62554162) has the molecular formula C11H16BrF3N2S and a molecular weight of 345.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62554162
Molecular FormulaC11H16BrF3N2S
Molecular Weight345.23 g/mol
Exact Mass344.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCNCc1cc(Br)cs1)CC(F)(F)F
InChIInChI=1S/C11H16BrF3N2S/c1-2-17(8-11(13,14)15)4-3-16-6-10-5-9(12)7-18-10/h5,7,16H,2-4,6,8H2,1H3
InChIKeyKUBBCDGRYVTXDU-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62554162) is N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCN(CCNCc1cc(Br)cs1)CC(F)(F)F.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is KUBBCDGRYVTXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N2S/c1-2-17(8-11(13,14)15)4-3-16-6-10-5-9(12)7-18-10/h5,7,16H,2-4,6,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 345.23 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62554162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).