1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H12BrF3N2S — CID 60892904

IUPAC1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CC(F)(F)F)C(CN)c1ccc(Br)s1
InChIInChI=1S/C9H12BrF3N2S/c1-15(5-9(11,12)13)6(4-14)7-2-3-8(10)16-7/h2-3,6H,4-5,14H2,1H3
InChIKeyXAEACQWIZIQNHK-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.00
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 60892904) has the molecular formula C9H12BrF3N2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID60892904
Molecular FormulaC9H12BrF3N2S
Molecular Weight317.17 g/mol
Exact Mass315.99
IUPAC Name1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CC(F)(F)F)C(CN)c1ccc(Br)s1
InChIInChI=1S/C9H12BrF3N2S/c1-15(5-9(11,12)13)6(4-14)7-2-3-8(10)16-7/h2-3,6H,4-5,14H2,1H3
InChIKeyXAEACQWIZIQNHK-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 60892904) is 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CN(CC(F)(F)F)C(CN)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is XAEACQWIZIQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2S/c1-15(5-9(11,12)13)6(4-14)7-2-3-8(10)16-7/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 317.17 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 60892904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).