N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline

C13H10BrFN2O2 — CID 81309795

IUPACN-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1ccccc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-2-1-4-9(10)8-16-13-11(15)6-3-7-12(13)17(18)19/h1-7,16H,8H2
InChIKeyCZCNPHIUNNONDX-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline

N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81309795) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81309795
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1ccccc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-2-1-4-9(10)8-16-13-11(15)6-3-7-12(13)17(18)19/h1-7,16H,8H2
InChIKeyCZCNPHIUNNONDX-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

2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
N-[(2-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534012
N-[(2-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879071
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
CID 107598130
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline (CID 81309795) is N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline is O=[N+]([O-])c1cccc(F)c1NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is CZCNPHIUNNONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-5-2-1-4-9(10)8-16-13-11(15)6-3-7-12(13)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline 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 N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81309795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).