N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline

C14H12BrFN2O3 — CID 114838325

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(Br)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C14H12BrFN2O3/c1-21-14-7-11(4-5-12(14)16)17-8-9-2-3-10(15)6-13(9)18(19)20/h2-7,17H,8H2,1H3
InChIKeySKFFHWKMQOFKRQ-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.12
Rot. Bonds5

About N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline

N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline (PubChem CID 114838325) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
PubChem CID114838325
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(Br)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C14H12BrFN2O3/c1-21-14-7-11(4-5-12(14)16)17-8-9-2-3-10(15)6-13(9)18(19)20/h2-7,17H,8H2,1H3
InChIKeySKFFHWKMQOFKRQ-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline (CID 114838325) is N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline is COc1cc(NCc2ccc(Br)cc2[N+](=O)[O-])ccc1F.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline?
The InChIKey is SKFFHWKMQOFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-14-7-11(4-5-12(14)16)17-8-9-2-3-10(15)6-13(9)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline?
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline has a molecular weight of 355.16 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114838325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).