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

C14H12BrFN2O3 — CID 107635886

IUPAC2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1cc(CNc2cc(F)ccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrFN2O3/c1-21-12-5-9(4-11(7-12)18(19)20)8-17-14-6-10(16)2-3-13(14)15/h2-7,17H,8H2,1H3
InChIKeyGQEFOIPIHDXHNX-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.12
Rot. Bonds5

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

2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline (PubChem CID 107635886) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
PubChem CID107635886
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1cc(CNc2cc(F)ccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrFN2O3/c1-21-12-5-9(4-11(7-12)18(19)20)8-17-14-6-10(16)2-3-13(14)15/h2-7,17H,8H2,1H3
InChIKeyGQEFOIPIHDXHNX-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

2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
2-bromo-N-[(3,5-difluorophenyl)methyl]-5-methoxyaniline
CID 105403175
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline (CID 107635886) is 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline is COc1cc(CNc2cc(F)ccc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
The InChIKey is GQEFOIPIHDXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-12-5-9(4-11(7-12)18(19)20)8-17-14-6-10(16)2-3-13(14)15/h2-7,17H,8H2,1H3.
What are the key properties of 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline 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 2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107635886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).