N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline

C13H9Cl2FN2O2 — CID 58707296

IUPACN-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-3-8(4-10(15)5-9)7-17-12-6-11(16)1-2-13(12)18(19)20/h1-6,17H,7H2
InChIKeyAXPOMLOVDOASGL-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline

N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 58707296) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline
PubChem CID58707296
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-3-8(4-10(15)5-9)7-17-12-6-11(16)1-2-13(12)18(19)20/h1-6,17H,7H2
InChIKeyAXPOMLOVDOASGL-UHFFFAOYSA-N
XLogP4.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 54.65
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 N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline (CID 58707296) is N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1ccc(F)cc1NCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is AXPOMLOVDOASGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-9-3-8(4-10(15)5-9)7-17-12-6-11(16)1-2-13(12)18(19)20/h1-6,17H,7H2.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline?
N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline has a molecular weight of 315.13 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 58707296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).