4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline

C13H9ClF2N2O2 — CID 63667211

IUPAC4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(F)c1F
InChIInChI=1S/C13H9ClF2N2O2/c14-9-4-5-11(12(6-9)18(19)20)17-7-8-2-1-3-10(15)13(8)16/h1-6,17H,7H2
InChIKeyPNVSFNNNJIGZGS-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline

4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline (PubChem CID 63667211) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
PubChem CID63667211
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(F)c1F
InChIInChI=1S/C13H9ClF2N2O2/c14-9-4-5-11(12(6-9)18(19)20)17-7-8-2-1-3-10(15)13(8)16/h1-6,17H,7H2
InChIKeyPNVSFNNNJIGZGS-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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Related Compounds

2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
CID 134051150
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline (CID 63667211) is 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(F)c1F.
What is the InChIKey of 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline?
The InChIKey is PNVSFNNNJIGZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-9-4-5-11(12(6-9)18(19)20)17-7-8-2-1-3-10(15)13(8)16/h1-6,17H,7H2.
What are the key properties of 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline?
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline 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 4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 63667211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).