N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline

C13H10ClFN2O2 — CID 63536605

IUPACN-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClFN2O2/c1-8-2-3-10(7-13(8)17(18)19)16-9-4-5-12(15)11(14)6-9/h2-7,16H,1H3
InChIKeyKAAUTORMMJLICW-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.44
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline

N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline (PubChem CID 63536605) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
PubChem CID63536605
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClFN2O2/c1-8-2-3-10(7-13(8)17(18)19)16-9-4-5-12(15)11(14)6-9/h2-7,16H,1H3
InChIKeyKAAUTORMMJLICW-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 54.44
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-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
CID 107793349
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
CID 66110072
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466
N-(3-chloro-4-fluorophenyl)-2,6-dimethylaniline
CID 82536210
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline (CID 63536605) is N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline is Cc1ccc(Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline?
The InChIKey is KAAUTORMMJLICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-8-2-3-10(7-13(8)17(18)19)16-9-4-5-12(15)11(14)6-9/h2-7,16H,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline?
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline has a molecular weight of 280.69 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline is sourced from PubChem (CID 63536605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).