3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline

C14H12BrFN2O3 — CID 107349380

IUPAC3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2cccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C14H12BrFN2O3/c1-21-12-6-10(15)5-11(7-12)17-8-9-3-2-4-13(14(9)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyHFXQYUGFHGOHGY-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.12
Rot. Bonds5

About 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline

3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline (PubChem CID 107349380) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
PubChem CID107349380
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2cccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C14H12BrFN2O3/c1-21-12-6-10(15)5-11(7-12)17-8-9-3-2-4-13(14(9)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyHFXQYUGFHGOHGY-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'}

Analyze 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 107348841
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline (CID 107349380) is 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2cccc([N+](=O)[O-])c2F)c1.
What is the InChIKey of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline?
The InChIKey is HFXQYUGFHGOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-12-6-10(15)5-11(7-12)17-8-9-3-2-4-13(14(9)16)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline?
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-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 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline is sourced from PubChem (CID 107349380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).