N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine

C15H13BrF3NS — CID 64855510

IUPACN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(-c2ccc(CNC3CC3)s2)ccc1Br
InChIInChI=1S/C15H13BrF3NS/c16-13-5-1-9(7-12(13)15(17,18)19)14-6-4-11(21-14)8-20-10-2-3-10/h1,4-7,10,20H,2-3,8H2
InChIKeyNFKHKXUTXOOVSK-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.45
Rot. Bonds4

About N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine

N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine (PubChem CID 64855510) has the molecular formula C15H13BrF3NS and a molecular weight of 376.24 g/mol. Its IUPAC name is N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine
PubChem CID64855510
Molecular FormulaC15H13BrF3NS
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC NameN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(-c2ccc(CNC3CC3)s2)ccc1Br
InChIInChI=1S/C15H13BrF3NS/c16-13-5-1-9(7-12(13)15(17,18)19)14-6-4-11(21-14)8-20-10-2-3-10/h1,4-7,10,20H,2-3,8H2
InChIKeyNFKHKXUTXOOVSK-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine (CID 64855510) is N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine is FC(F)(F)c1cc(-c2ccc(CNC3CC3)s2)ccc1Br.
What is the InChIKey of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is NFKHKXUTXOOVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NS/c16-13-5-1-9(7-12(13)15(17,18)19)14-6-4-11(21-14)8-20-10-2-3-10/h1,4-7,10,20H,2-3,8H2.
What are the key properties of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine?
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 376.24 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 64855510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).