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

C10H14BrF3N2S — CID 55011113

IUPAC1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CC(F)(F)F)C(CN)c1ccc(Br)s1
InChIInChI=1S/C10H14BrF3N2S/c1-2-16(6-10(12,13)14)7(5-15)8-3-4-9(11)17-8/h3-4,7H,2,5-6,15H2,1H3
InChIKeyZMICEWRDCPVMJV-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.39
Rot. Bonds5

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

1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 55011113) has the molecular formula C10H14BrF3N2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID55011113
Molecular FormulaC10H14BrF3N2S
Molecular Weight331.20 g/mol
Exact Mass330.00
IUPAC Name1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CC(F)(F)F)C(CN)c1ccc(Br)s1
InChIInChI=1S/C10H14BrF3N2S/c1-2-16(6-10(12,13)14)7(5-15)8-3-4-9(11)17-8/h3-4,7H,2,5-6,15H2,1H3
InChIKeyZMICEWRDCPVMJV-UHFFFAOYSA-N
XLogP3.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.39
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-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 55011113) is 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCN(CC(F)(F)F)C(CN)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is ZMICEWRDCPVMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N2S/c1-2-16(6-10(12,13)14)7(5-15)8-3-4-9(11)17-8/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(5-bromothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 331.20 g/mol, XLogP of 3.39, 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-ethyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 55011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).