4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

C13H8BrCl2FN2O2 — CID 107788816

IUPAC4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C13H8BrCl2FN2O2/c14-10-1-2-11(13(16)12(10)15)18-6-7-3-8(17)5-9(4-7)19(20)21/h1-5,18H,6H2
InChIKeyKEUDHWUXLVKUHN-UHFFFAOYSA-N
MW394.03 g/mol
LogP5.42
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (PubChem CID 107788816) has the molecular formula C13H8BrCl2FN2O2 and a molecular weight of 394.03 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
PubChem CID107788816
Molecular FormulaC13H8BrCl2FN2O2
Molecular Weight394.03 g/mol
Exact Mass391.91
IUPAC Name4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C13H8BrCl2FN2O2/c14-10-1-2-11(13(16)12(10)15)18-6-7-3-8(17)5-9(4-7)19(20)21/h1-5,18H,6H2
InChIKeyKEUDHWUXLVKUHN-UHFFFAOYSA-N
XLogP5.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.03
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 107787508
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233
N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 114452472
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (CID 107788816) is 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(F)cc(CNc2ccc(Br)c(Cl)c2Cl)c1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The InChIKey is KEUDHWUXLVKUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2O2/c14-10-1-2-11(13(16)12(10)15)18-6-7-3-8(17)5-9(4-7)19(20)21/h1-5,18H,6H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline has a molecular weight of 394.03 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107788816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).