N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine

C14H12Br2F3NO — CID 107332730

IUPACN-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(Br)o1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H12Br2F3NO/c1-2-20-13(11-5-6-12(16)21-11)9-4-3-8(15)7-10(9)14(17,18)19/h3-7,13,20H,2H2,1H3
InChIKeySDTAFHOMPJRBLG-UHFFFAOYSA-N
MW427.06 g/mol
LogP5.52
Rot. Bonds4

About N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine

N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 107332730) has the molecular formula C14H12Br2F3NO and a molecular weight of 427.06 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID107332730
Molecular FormulaC14H12Br2F3NO
Molecular Weight427.06 g/mol
Exact Mass424.92
IUPAC NameN-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(Br)o1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H12Br2F3NO/c1-2-20-13(11-5-6-12(16)21-11)9-4-3-8(15)7-10(9)14(17,18)19/h3-7,13,20H,2H2,1H3
InChIKeySDTAFHOMPJRBLG-UHFFFAOYSA-N
XLogP5.52
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.06
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102832268
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine
CID 79190197
N-[(5-bromofuran-2-yl)-(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43490697
N-[(5-bromofuran-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491302
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
N-[(5-bromofuran-2-yl)-[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 115854117
N-[(5-bromo-2-methylphenyl)-(5-ethylfuran-2-yl)methyl]ethanamine
CID 65308243
N-[(5-bromofuran-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]ethanamine
CID 60964485
2-(4-bromo-2-fluorophenyl)-1-(5-bromofuran-2-yl)-N-ethylethanamine
CID 115844705
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 107332730) is N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine is CCNC(c1ccc(Br)o1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is SDTAFHOMPJRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2F3NO/c1-2-20-13(11-5-6-12(16)21-11)9-4-3-8(15)7-10(9)14(17,18)19/h3-7,13,20H,2H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 427.06 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107332730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).