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

C12H16BrF3N2S — CID 62554824

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESFC(F)(F)CN(CCNCc1cc(Br)cs1)C1CC1
InChIInChI=1S/C12H16BrF3N2S/c13-9-5-11(19-7-9)6-17-3-4-18(10-1-2-10)8-12(14,15)16/h5,7,10,17H,1-4,6,8H2
InChIKeyDSDBLLMLZDQJOV-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.63
Rot. Bonds7

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

N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62554824) has the molecular formula C12H16BrF3N2S and a molecular weight of 357.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62554824
Molecular FormulaC12H16BrF3N2S
Molecular Weight357.24 g/mol
Exact Mass356.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESFC(F)(F)CN(CCNCc1cc(Br)cs1)C1CC1
InChIInChI=1S/C12H16BrF3N2S/c13-9-5-11(19-7-9)6-17-3-4-18(10-1-2-10)8-12(14,15)16/h5,7,10,17H,1-4,6,8H2
InChIKeyDSDBLLMLZDQJOV-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.63
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'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62554824) is N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is FC(F)(F)CN(CCNCc1cc(Br)cs1)C1CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is DSDBLLMLZDQJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2S/c13-9-5-11(19-7-9)6-17-3-4-18(10-1-2-10)8-12(14,15)16/h5,7,10,17H,1-4,6,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 357.24 g/mol, XLogP of 3.63, 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'-cyclopropyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62554824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).