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

C13H9ClF2N2O2 — CID 60721599

IUPAC4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cccc(F)c2F)ccc1Cl
InChIInChI=1S/C13H9ClF2N2O2/c14-10-5-4-9(6-12(10)18(19)20)17-7-8-2-1-3-11(15)13(8)16/h1-6,17H,7H2
InChIKeyHSKLERBHHFHOHR-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

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

4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline (PubChem CID 60721599) 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]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
PubChem CID60721599
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cccc(F)c2F)ccc1Cl
InChIInChI=1S/C13H9ClF2N2O2/c14-10-5-4-9(6-12(10)18(19)20)17-7-8-2-1-3-11(15)13(8)16/h1-6,17H,7H2
InChIKeyHSKLERBHHFHOHR-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

N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline
CID 102909708
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
2-chloro-4-[(2,3-difluorophenyl)methylamino]phenol
CID 107678317
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline (CID 60721599) is 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2cccc(F)c2F)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline?
The InChIKey is HSKLERBHHFHOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-10-5-4-9(6-12(10)18(19)20)17-7-8-2-1-3-11(15)13(8)16/h1-6,17H,7H2.
What are the key properties of 4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline?
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-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]-3-nitroaniline is sourced from PubChem (CID 60721599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).