5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline

C13H9BrF2N2O2 — CID 24903008

IUPAC5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H9BrF2N2O2/c14-9-2-4-13(18(19)20)12(6-9)17-7-8-1-3-10(15)11(16)5-8/h1-6,17H,7H2
InChIKeyLRGQENDDPUGGLK-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.25
Rot. Bonds4

About 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline

5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline (PubChem CID 24903008) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
PubChem CID24903008
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H9BrF2N2O2/c14-9-2-4-13(18(19)20)12(6-9)17-7-8-1-3-10(15)11(16)5-8/h1-6,17H,7H2
InChIKeyLRGQENDDPUGGLK-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
CID 105358180
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline (CID 24903008) is 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccc(Br)cc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline?
The InChIKey is LRGQENDDPUGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c14-9-2-4-13(18(19)20)12(6-9)17-7-8-1-3-10(15)11(16)5-8/h1-6,17H,7H2.
What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline?
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline has a molecular weight of 343.13 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 24903008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).