N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine

C14H12BrF4NS — CID 107291929

IUPACN-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF4NS/c1-2-20-13(9-6-12(15)21-7-9)8-3-4-11(16)10(5-8)14(17,18)19/h3-7,13,20H,2H2,1H3
InChIKeyDWAZLXXELDSEGT-UHFFFAOYSA-N
MW382.22 g/mol
LogP5.37
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine

N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 107291929) has the molecular formula C14H12BrF4NS and a molecular weight of 382.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID107291929
Molecular FormulaC14H12BrF4NS
Molecular Weight382.22 g/mol
Exact Mass380.98
IUPAC NameN-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF4NS/c1-2-20-13(9-6-12(15)21-7-9)8-3-4-11(16)10(5-8)14(17,18)19/h3-7,13,20H,2H2,1H3
InChIKeyDWAZLXXELDSEGT-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.22
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107291883
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 107291930
(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107291801
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991349
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-pyridin-2-ylmethyl]ethanamine
CID 107288759
N-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 115854344
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107978068
N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961353
N-[(5-bromothiophen-3-yl)-pyridin-3-ylmethyl]ethanamine
CID 105098243
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 104988381
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]ethanamine
CID 107288766
N-[(5-bromothiophen-3-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135400

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine (CID 107291929) is N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine is CCNC(c1csc(Br)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is DWAZLXXELDSEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF4NS/c1-2-20-13(9-6-12(15)21-7-9)8-3-4-11(16)10(5-8)14(17,18)19/h3-7,13,20H,2H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 382.22 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107291929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).