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

C12H18BrF3N2S — CID 62553677

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCNCc1cc(Br)cs1)CC(F)(F)F
InChIInChI=1S/C12H18BrF3N2S/c1-2-4-18(9-12(14,15)16)5-3-17-7-11-6-10(13)8-19-11/h6,8,17H,2-5,7,9H2,1H3
InChIKeySTCGBBXRIDTQHV-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.87
Rot. Bonds8

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

N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62553677) has the molecular formula C12H18BrF3N2S and a molecular weight of 359.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62553677
Molecular FormulaC12H18BrF3N2S
Molecular Weight359.26 g/mol
Exact Mass358.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCNCc1cc(Br)cs1)CC(F)(F)F
InChIInChI=1S/C12H18BrF3N2S/c1-2-4-18(9-12(14,15)16)5-3-17-7-11-6-10(13)8-19-11/h6,8,17H,2-5,7,9H2,1H3
InChIKeySTCGBBXRIDTQHV-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.87
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'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62553677) is N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCCN(CCNCc1cc(Br)cs1)CC(F)(F)F.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is STCGBBXRIDTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3N2S/c1-2-4-18(9-12(14,15)16)5-3-17-7-11-6-10(13)8-19-11/h6,8,17H,2-5,7,9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 359.26 g/mol, XLogP of 3.87, 8 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'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62553677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).