2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline

C13H9Cl2FN2O2 — CID 81144865

IUPAC2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-10-3-2-9(18(19)20)6-13(10)17-7-8-1-4-12(16)11(15)5-8/h1-6,17H,7H2
InChIKeyGRYXDCPCWJGDPR-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

About 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline

2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline (PubChem CID 81144865) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
PubChem CID81144865
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-10-3-2-9(18(19)20)6-13(10)17-7-8-1-4-12(16)11(15)5-8/h1-6,17H,7H2
InChIKeyGRYXDCPCWJGDPR-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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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline (CID 81144865) is 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline is O=[N+]([O-])c1ccc(Cl)c(NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline?
The InChIKey is GRYXDCPCWJGDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-10-3-2-9(18(19)20)6-13(10)17-7-8-1-4-12(16)11(15)5-8/h1-6,17H,7H2.
What are the key properties of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline?
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-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 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 81144865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).