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

C13H10BrFN2O2 — CID 115650290

IUPAC3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H10BrFN2O2/c14-12-7-10(4-5-13(12)15)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2
InChIKeyMLNZKFKMBMVHAI-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

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

3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 115650290) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID115650290
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H10BrFN2O2/c14-12-7-10(4-5-13(12)15)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2
InChIKeyMLNZKFKMBMVHAI-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.11
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

N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline (CID 115650290) is 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is MLNZKFKMBMVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-12-7-10(4-5-13(12)15)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2.
What are the key properties of 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 325.14 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 115650290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).