4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline

C13H8Br2F2N2O2 — CID 107609833

IUPAC4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H8Br2F2N2O2/c14-8-2-1-7(13(3-8)19(20)21)6-18-12-5-10(16)9(15)4-11(12)17/h1-5,18H,6H2
InChIKeyOGCBCPZWVAGTFC-UHFFFAOYSA-N
MW422.02 g/mol
LogP5.01
Rot. Bonds4

About 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline

4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline (PubChem CID 107609833) has the molecular formula C13H8Br2F2N2O2 and a molecular weight of 422.02 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
PubChem CID107609833
Molecular FormulaC13H8Br2F2N2O2
Molecular Weight422.02 g/mol
Exact Mass419.89
IUPAC Name4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H8Br2F2N2O2/c14-8-2-1-7(13(3-8)19(20)21)6-18-12-5-10(16)9(15)4-11(12)17/h1-5,18H,6H2
InChIKeyOGCBCPZWVAGTFC-UHFFFAOYSA-N
XLogP5.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.02
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline (CID 107609833) is 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline is O=[N+]([O-])c1cc(Br)ccc1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline?
The InChIKey is OGCBCPZWVAGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2N2O2/c14-8-2-1-7(13(3-8)19(20)21)6-18-12-5-10(16)9(15)4-11(12)17/h1-5,18H,6H2.
What are the key properties of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline has a molecular weight of 422.02 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).