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

C13H9Cl2FN2O2 — CID 114841688

IUPAC5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-2-1-8(11(16)5-9)7-17-12-6-10(15)3-4-13(12)18(19)20/h1-6,17H,7H2
InChIKeyKTUROFPWDXPGRE-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

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

5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 114841688) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
PubChem CID114841688
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-2-1-8(11(16)5-9)7-17-12-6-10(15)3-4-13(12)18(19)20/h1-6,17H,7H2
InChIKeyKTUROFPWDXPGRE-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-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
CID 63429548
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline (CID 114841688) is 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(Cl)cc1F.
What is the InChIKey of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is KTUROFPWDXPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-9-2-1-8(11(16)5-9)7-17-12-6-10(15)3-4-13(12)18(19)20/h1-6,17H,7H2.
What are the key properties of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline?
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-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 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 114841688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).