3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline

C12H7Br3F3NO2 — CID 107336097

IUPAC3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cc(Br)c(Br)o2)cc1Br
InChIInChI=1S/C12H7Br3F3NO2/c13-8-3-6(1-2-10(8)21-12(16,17)18)19-5-7-4-9(14)11(15)20-7/h1-4,19H,5H2
InChIKeyQADQMQDEKJFFOW-UHFFFAOYSA-N
MW493.90 g/mol
LogP6.08
Rot. Bonds4

About 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 107336097) has the molecular formula C12H7Br3F3NO2 and a molecular weight of 493.90 g/mol. Its IUPAC name is 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID107336097
Molecular FormulaC12H7Br3F3NO2
Molecular Weight493.90 g/mol
Exact Mass490.80
IUPAC Name3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cc(Br)c(Br)o2)cc1Br
InChIInChI=1S/C12H7Br3F3NO2/c13-8-3-6(1-2-10(8)21-12(16,17)18)19-5-7-4-9(14)11(15)20-7/h1-4,19H,5H2
InChIKeyQADQMQDEKJFFOW-UHFFFAOYSA-N
XLogP6.08
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.90
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 63420324
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 107336097) is 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2cc(Br)c(Br)o2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is QADQMQDEKJFFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3F3NO2/c13-8-3-6(1-2-10(8)21-12(16,17)18)19-5-7-4-9(14)11(15)20-7/h1-4,19H,5H2.
What are the key properties of 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 493.90 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).