N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline

C15H14F2N2O2 — CID 43718530

IUPACN-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)c1cc(F)ccc1F
InChIInChI=1S/C15H14F2N2O2/c1-9-3-5-12(19(20)21)8-15(9)18-10(2)13-7-11(16)4-6-14(13)17/h3-8,10,18H,1-2H3
InChIKeySCDJDJLMGSFFBE-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.35
Rot. Bonds4

About N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline

N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline (PubChem CID 43718530) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
PubChem CID43718530
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)c1cc(F)ccc1F
InChIInChI=1S/C15H14F2N2O2/c1-9-3-5-12(19(20)21)8-15(9)18-10(2)13-7-11(16)4-6-14(13)17/h3-8,10,18H,1-2H3
InChIKeySCDJDJLMGSFFBE-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.35
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-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
N-[1-(2,5-difluorophenyl)ethyl]-5-fluoro-2-methylaniline
CID 43102776
5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
CID 63066413
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
N-[1-(2,5-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192587
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43718517
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline (CID 43718530) is N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NC(C)c1cc(F)ccc1F.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline?
The InChIKey is SCDJDJLMGSFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-3-5-12(19(20)21)8-15(9)18-10(2)13-7-11(16)4-6-14(13)17/h3-8,10,18H,1-2H3.
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline?
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline has a molecular weight of 292.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 43718530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).