5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline

C15H15FN2O2 — CID 62377990

IUPAC5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccccc1C(C)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2/c1-10-5-3-4-6-13(10)11(2)17-14-9-12(16)7-8-15(14)18(19)20/h3-9,11,17H,1-2H3
InChIKeyPONRAEIWCZHOGJ-UHFFFAOYSA-N
MW274.30 g/mol
LogP4.22
Rot. Bonds4

About 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline

5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline (PubChem CID 62377990) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
PubChem CID62377990
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccccc1C(C)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2/c1-10-5-3-4-6-13(10)11(2)17-14-9-12(16)7-8-15(14)18(19)20/h3-9,11,17H,1-2H3
InChIKeyPONRAEIWCZHOGJ-UHFFFAOYSA-N
XLogP4.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 54.22
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

3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 115507838
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-2-nitroaniline
CID 62378159
6-methyl-N-[1-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 80718748
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline (CID 62377990) is 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline is Cc1ccccc1C(C)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
The InChIKey is PONRAEIWCZHOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-5-3-4-6-13(10)11(2)17-14-9-12(16)7-8-15(14)18(19)20/h3-9,11,17H,1-2H3.
What are the key properties of 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline has a molecular weight of 274.30 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 62377990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).