N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine

C14H13BrF3NS — CID 114749197

IUPACN-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCc1scc(CNCC(F)(F)F)c1-c1ccc(Br)cc1
InChIInChI=1S/C14H13BrF3NS/c1-9-13(10-2-4-12(15)5-3-10)11(7-20-9)6-19-8-14(16,17)18/h2-5,7,19H,6,8H2,1H3
InChIKeyMQGANTIJHWHSRF-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.14
Rot. Bonds4

About N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine

N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 114749197) has the molecular formula C14H13BrF3NS and a molecular weight of 364.23 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID114749197
Molecular FormulaC14H13BrF3NS
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC NameN-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCc1scc(CNCC(F)(F)F)c1-c1ccc(Br)cc1
InChIInChI=1S/C14H13BrF3NS/c1-9-13(10-2-4-12(15)5-3-10)11(7-20-9)6-19-8-14(16,17)18/h2-5,7,19H,6,8H2,1H3
InChIKeyMQGANTIJHWHSRF-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(4-bromophenyl)thiophen-3-yl]methyl]-2,2,2-trifluoroethanamine
CID 114749182
N-[[4-(3-bromophenyl)-5-methylthiophen-3-yl]methyl]ethanamine
CID 114079312
N-[(2-bromo-5-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 81109555
2,2,2-trifluoro-N-[[4-(4-fluorophenyl)thiophen-3-yl]methyl]ethanamine
CID 114749148
N-[(5-bromothiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 43432019
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 103401508
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850
2-(4-bromophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62570732
1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-methylphenyl)benzene
CID 132604288
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
1-[4-(4-bromophenyl)thiophen-2-yl]-N-methylmethanamine
CID 63888315

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine (CID 114749197) is N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine is Cc1scc(CNCC(F)(F)F)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is MQGANTIJHWHSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NS/c1-9-13(10-2-4-12(15)5-3-10)11(7-20-9)6-19-8-14(16,17)18/h2-5,7,19H,6,8H2,1H3.
What are the key properties of N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[4-(4-bromophenyl)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 364.23 g/mol, XLogP of 5.14, 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)-5-methylthiophen-3-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114749197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).