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

C13H9F3N2O2 — CID 43762235

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C13H9F3N2O2/c14-9-2-1-3-10(5-9)17-7-8-4-13(18(19)20)12(16)6-11(8)15/h1-6,17H,7H2
InChIKeyRBLNJFRZYUGCHJ-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.62
Rot. Bonds4

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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline (PubChem CID 43762235) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
PubChem CID43762235
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C13H9F3N2O2/c14-9-2-1-3-10(5-9)17-7-8-4-13(18(19)20)12(16)6-11(8)15/h1-6,17H,7H2
InChIKeyRBLNJFRZYUGCHJ-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

3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
CID 116812899
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline (CID 43762235) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline is O=[N+]([O-])c1cc(CNc2cccc(F)c2)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline?
The InChIKey is RBLNJFRZYUGCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-9-2-1-3-10(5-9)17-7-8-4-13(18(19)20)12(16)6-11(8)15/h1-6,17H,7H2.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline 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 N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline is sourced from PubChem (CID 43762235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).