N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline

C12H8Br2F3NO — CID 63419478

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C12H8Br2F3NO/c13-9-5-7(19-11(9)14)6-18-10-4-2-1-3-8(10)12(15,16)17/h1-5,18H,6H2
InChIKeyHCHLZTXBVGKWIT-UHFFFAOYSA-N
MW399.00 g/mol
LogP5.44
Rot. Bonds3

About N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 63419478) has the molecular formula C12H8Br2F3NO and a molecular weight of 399.00 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID63419478
Molecular FormulaC12H8Br2F3NO
Molecular Weight399.00 g/mol
Exact Mass396.89
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C12H8Br2F3NO/c13-9-5-7(19-11(9)14)6-18-10-4-2-1-3-8(10)12(15,16)17/h1-5,18H,6H2
InChIKeyHCHLZTXBVGKWIT-UHFFFAOYSA-N
XLogP5.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.00
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
N-[(2-bromo-4-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 29040115
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63421913
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 62312935
5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63423425
N-[(4,5-dibromofuran-2-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 62085552
2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]pyridin-3-amine
CID 62086085
N-[(4,5-dibromofuran-2-yl)methyl]-2-pyrazol-1-ylaniline
CID 62085905
6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62085901
N-[(4,5-dibromofuran-2-yl)methyl]-1H-indazol-4-amine
CID 62084497
N-[(2-aminophenyl)methyl]-4-bromo-2-(trifluoromethyl)aniline
CID 65485190
2,6-difluoro-4-[[2-(trifluoromethyl)anilino]methyl]phenol
CID 79881281

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline (CID 63419478) is N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1NCc1cc(Br)c(Br)o1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is HCHLZTXBVGKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NO/c13-9-5-7(19-11(9)14)6-18-10-4-2-1-3-8(10)12(15,16)17/h1-5,18H,6H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 399.00 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63419478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).