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

C11H14BrF3N2S — CID 55011217

IUPAC1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESNCC(c1ccc(Br)s1)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C11H14BrF3N2S/c12-10-4-3-9(18-10)8(5-16)17(7-1-2-7)6-11(13,14)15/h3-4,7-8H,1-2,5-6,16H2
InChIKeyNSAIKKXAZNKRMD-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.54
Rot. Bonds5

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

1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 55011217) has the molecular formula C11H14BrF3N2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID55011217
Molecular FormulaC11H14BrF3N2S
Molecular Weight343.21 g/mol
Exact Mass342.00
IUPAC Name1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESNCC(c1ccc(Br)s1)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C11H14BrF3N2S/c12-10-4-3-9(18-10)8(5-16)17(7-1-2-7)6-11(13,14)15/h3-4,7-8H,1-2,5-6,16H2
InChIKeyNSAIKKXAZNKRMD-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.54
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-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 55011217) is 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is NCC(c1ccc(Br)s1)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is NSAIKKXAZNKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2S/c12-10-4-3-9(18-10)8(5-16)17(7-1-2-7)6-11(13,14)15/h3-4,7-8H,1-2,5-6,16H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(5-bromothiophen-2-yl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 343.21 g/mol, XLogP of 3.54, 5 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-cyclopropyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 55011217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).