N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C12H16BrF3N2S — CID 54900399

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(NCc2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrF3N2S/c13-11-2-1-10(19-11)7-17-9-3-5-18(6-4-9)8-12(14,15)16/h1-2,9,17H,3-8H2
InChIKeyHFFHJKWEFBOISF-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.63
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 54900399) has the molecular formula C12H16BrF3N2S and a molecular weight of 357.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID54900399
Molecular FormulaC12H16BrF3N2S
Molecular Weight357.24 g/mol
Exact Mass356.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(NCc2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrF3N2S/c13-11-2-1-10(19-11)7-17-9-3-5-18(6-4-9)8-12(14,15)16/h1-2,9,17H,3-8H2
InChIKeyHFFHJKWEFBOISF-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 54900399) is N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is FC(F)(F)CN1CCC(NCc2ccc(Br)s2)CC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is HFFHJKWEFBOISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2S/c13-11-2-1-10(19-11)7-17-9-3-5-18(6-4-9)8-12(14,15)16/h1-2,9,17H,3-8H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 357.24 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 54900399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).