N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H16BrF3N2S — CID 54927225

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cc(Br)cs2)C1
InChIInChI=1S/C12H16BrF3N2S/c13-10-3-11(19-7-10)5-17-4-9-1-2-18(6-9)8-12(14,15)16/h3,7,9,17H,1-2,4-6,8H2
InChIKeyJVPZIQBHCXEZOX-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.48
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 54927225) has the molecular formula C12H16BrF3N2S and a molecular weight of 357.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID54927225
Molecular FormulaC12H16BrF3N2S
Molecular Weight357.24 g/mol
Exact Mass356.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cc(Br)cs2)C1
InChIInChI=1S/C12H16BrF3N2S/c13-10-3-11(19-7-10)5-17-4-9-1-2-18(6-9)8-12(14,15)16/h3,7,9,17H,1-2,4-6,8H2
InChIKeyJVPZIQBHCXEZOX-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromothiophen-2-yl)pyrrolidine
CID 17389805
1-(1-ethylpyrrolidin-3-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 51085280
N-[(4-bromothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 28833527
2-(4-Bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 43362661
N-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434416
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434504
N-[(4-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434632
N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 54900399
N-[(5-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 54927122
N-(thiophen-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 54927187
N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 54927188
1-(5-methylthiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855140

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 54927225) is N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCc2cc(Br)cs2)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is JVPZIQBHCXEZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2S/c13-10-3-11(19-7-10)5-17-4-9-1-2-18(6-9)8-12(14,15)16/h3,7,9,17H,1-2,4-6,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 357.24 g/mol, XLogP of 3.48, 5 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]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 54927225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).