N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H15BrClF3N2S — CID 102834155

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C12H15BrClF3N2S/c13-10-3-9(20-11(10)14)5-18-4-8-1-2-19(6-8)7-12(15,16)17/h3,8,18H,1-2,4-7H2
InChIKeyGKOQVTBPOGKSLR-UHFFFAOYSA-N
MW391.68 g/mol
LogP4.14
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 102834155) has the molecular formula C12H15BrClF3N2S and a molecular weight of 391.68 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID102834155
Molecular FormulaC12H15BrClF3N2S
Molecular Weight391.68 g/mol
Exact Mass389.98
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C12H15BrClF3N2S/c13-10-3-9(20-11(10)14)5-18-4-8-1-2-19(6-8)7-12(15,16)17/h3,8,18H,1-2,4-7H2
InChIKeyGKOQVTBPOGKSLR-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 102834155) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCc2cc(Br)c(Cl)s2)C1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is GKOQVTBPOGKSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF3N2S/c13-10-3-9(20-11(10)14)5-18-4-8-1-2-19(6-8)7-12(15,16)17/h3,8,18H,1-2,4-7H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 391.68 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 102834155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).