(5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine

C13H9ClF2N2O2 — CID 784221

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline
SMILESC1=CC(=C(C=C1NCC2=C(C=CC(=C2)Cl)[N+](=O)[O-])F)F
InChIInChI=1S/C13H9ClF2N2O2/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
InChIKeyOKWKUHCNDYJOAV-UHFFFAOYSA-N
MW298.67 g/mol
LogP4.10
Rot. Bonds3

About (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine

(5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine (PubChem CID 784221) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.67 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline.

Molecular Properties

Compound Name(5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine
PubChem CID784221
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.67 g/mol
Exact Mass298.03
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline
SMILESC1=CC(=C(C=C1NCC2=C(C=CC(=C2)Cl)[N+](=O)[O-])F)F
InChIInChI=1S/C13H9ClF2N2O2/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
InChIKeyOKWKUHCNDYJOAV-UHFFFAOYSA-N
XLogP4.10
TPSA57.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity343

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine?
The IUPAC name of (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine (CID 784221) is N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine?
The canonical SMILES for (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine is C1=CC(=C(C=C1NCC2=C(C=CC(=C2)Cl)[N+](=O)[O-])F)F.
What is the InChIKey of (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine?
The InChIKey is OKWKUHCNDYJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/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 (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine?
(5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine has a molecular weight of 298.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine is sourced from PubChem (CID 784221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).