N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine

C13H11BrF3NS — CID 114749182

IUPACN-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cscc1-c1ccc(Br)cc1
InChIInChI=1S/C13H11BrF3NS/c14-11-3-1-9(2-4-11)12-7-19-6-10(12)5-18-8-13(15,16)17/h1-4,6-7,18H,5,8H2
InChIKeyXCKVBWJHNZAEHM-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.83
Rot. Bonds4

About N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine

N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 114749182) has the molecular formula C13H11BrF3NS and a molecular weight of 350.20 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID114749182
Molecular FormulaC13H11BrF3NS
Molecular Weight350.20 g/mol
Exact Mass348.97
IUPAC NameN-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cscc1-c1ccc(Br)cc1
InChIInChI=1S/C13H11BrF3NS/c14-11-3-1-9(2-4-11)12-7-19-6-10(12)5-18-8-13(15,16)17/h1-4,6-7,18H,5,8H2
InChIKeyXCKVBWJHNZAEHM-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-N-[[4-(4-fluorophenyl)thiophen-3-yl]methyl]ethanamine
CID 114749148
N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
CID 114749197
3-bromo-4-(4-bromophenyl)thiophene
CID 173139082
N-[(2-bromo-5-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 81109555
2,2,2-trifluoro-N-[[4-(oxolan-3-yl)thiophen-3-yl]methyl]ethanamine
CID 114749163
3-[(4-bromophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857699
N-[(5-bromothiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 43432019
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methanol
CID 83962679
2-(4-bromophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62570732
4-fluoro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 91811726
2-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23286899

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine (CID 114749182) is N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1cscc1-c1ccc(Br)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is XCKVBWJHNZAEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NS/c14-11-3-1-9(2-4-11)12-7-19-6-10(12)5-18-8-13(15,16)17/h1-4,6-7,18H,5,8H2.
What are the key properties of N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 350.20 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114749182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).