3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline

C13H9F3N2O2 — CID 43443548

IUPAC3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(F)cc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c14-9-1-4-13(18(19)20)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17H,7H2
InChIKeyNJWTVLSROQTCLK-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.62
Rot. Bonds4

About 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline

3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline (PubChem CID 43443548) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
PubChem CID43443548
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(F)cc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c14-9-1-4-13(18(19)20)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17H,7H2
InChIKeyNJWTVLSROQTCLK-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.62
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

4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443621
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline (CID 43443548) is 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(F)cc1CNc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
The InChIKey is NJWTVLSROQTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-9-1-4-13(18(19)20)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17H,7H2.
What are the key properties of 3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline has a molecular weight of 282.22 g/mol, XLogP of 3.62, 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-[(5-fluoro-2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43443548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).