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

C13H9BrF2N2O2 — CID 82861601

IUPAC3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C13H9BrF2N2O2/c14-10-6-9(2-4-13(10)18(19)20)17-7-8-1-3-11(15)12(16)5-8/h1-6,17H,7H2
InChIKeyDPGHEDPNDLSWLM-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.25
Rot. Bonds4

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

3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline (PubChem CID 82861601) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
PubChem CID82861601
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C13H9BrF2N2O2/c14-10-6-9(2-4-13(10)18(19)20)17-7-8-1-3-11(15)12(16)5-8/h1-6,17H,7H2
InChIKeyDPGHEDPNDLSWLM-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

3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline (CID 82861601) is 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(F)c(F)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline?
The InChIKey is DPGHEDPNDLSWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c14-10-6-9(2-4-13(10)18(19)20)17-7-8-1-3-11(15)12(16)5-8/h1-6,17H,7H2.
What are the key properties of 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline?
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-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 3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82861601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).