3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline

C13H10F2N2O2 — CID 784459

IUPAC3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2N2O2/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
InChIKeyXOXJXSRGACWILF-UHFFFAOYSA-N
MW264.23 g/mol
LogP3.49
Rot. Bonds4

About 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline

3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 784459) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID784459
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Name3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2N2O2/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
InChIKeyXOXJXSRGACWILF-UHFFFAOYSA-N
XLogP3.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline (CID 784459) is 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccccc1CNc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is XOXJXSRGACWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2.
What are the key properties of 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline?
3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 264.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 784459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).