N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline

C13H9ClF2N2O2 — CID 784221

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1
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
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline

N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline (PubChem CID 784221) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline
PubChem CID784221
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1
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
XLogP4.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 54.14
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-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline (CID 784221) is N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline is O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline?
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 N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline?
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline has a molecular weight of 298.68 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-3,4-difluoroaniline is sourced from PubChem (CID 784221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).