3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline

C12H8Br2ClF2NO2 — CID 63420324

IUPAC3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2cc(Br)c(Br)o2)cc1Cl
InChIInChI=1S/C12H8Br2ClF2NO2/c13-8-4-7(19-11(8)14)5-18-6-1-2-10(9(15)3-6)20-12(16)17/h1-4,12,18H,5H2
InChIKeyPNHWYOKRVXPXSH-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.67
Rot. Bonds5

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

3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline (PubChem CID 63420324) has the molecular formula C12H8Br2ClF2NO2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
PubChem CID63420324
Molecular FormulaC12H8Br2ClF2NO2
Molecular Weight431.46 g/mol
Exact Mass428.86
IUPAC Name3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2cc(Br)c(Br)o2)cc1Cl
InChIInChI=1S/C12H8Br2ClF2NO2/c13-8-4-7(19-11(8)14)5-18-6-1-2-10(9(15)3-6)20-12(16)17/h1-4,12,18H,5H2
InChIKeyPNHWYOKRVXPXSH-UHFFFAOYSA-N
XLogP5.67
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.67
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

4-chloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
CID 62086062
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 62086078
2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
CID 63425788
N-[(4,5-dibromofuran-2-yl)methyl]-1-[2-(difluoromethoxy)phenyl]methanamine
CID 62084106
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763
3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
CID 62763227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline (CID 63420324) is 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCc2cc(Br)c(Br)o2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline?
The InChIKey is PNHWYOKRVXPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClF2NO2/c13-8-4-7(19-11(8)14)5-18-6-1-2-10(9(15)3-6)20-12(16)17/h1-4,12,18H,5H2.
What are the key properties of 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline?
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline has a molecular weight of 431.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 63420324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).