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

C13H9Cl2FN2O2 — CID 115558116

IUPAC5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2cc(Cl)ccc2F)ccc1Cl
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-2-4-11(16)12(6-9)17-7-8-1-3-10(15)13(5-8)18(19)20/h1-6,17H,7H2
InChIKeyMRAUQIUZFYYMFK-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

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

5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline (PubChem CID 115558116) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
PubChem CID115558116
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2cc(Cl)ccc2F)ccc1Cl
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-2-4-11(16)12(6-9)17-7-8-1-3-10(15)13(5-8)18(19)20/h1-6,17H,7H2
InChIKeyMRAUQIUZFYYMFK-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

4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
CID 107635221
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline?
The IUPAC name of 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline (CID 115558116) is 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline is O=[N+]([O-])c1cc(CNc2cc(Cl)ccc2F)ccc1Cl.
What is the InChIKey of 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline?
The InChIKey is MRAUQIUZFYYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-9-2-4-11(16)12(6-9)17-7-8-1-3-10(15)13(5-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline?
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline 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-3-nitrophenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 115558116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).