N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline

C14H11F3N2O2 — CID 62301494

IUPACN-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cc(F)cc(F)c2)c(F)c1
InChIInChI=1S/C14H11F3N2O2/c15-10-5-9(6-11(16)7-10)3-4-18-14-2-1-12(19(20)21)8-13(14)17/h1-2,5-8,18H,3-4H2
InChIKeyWJTGLQYLGQEDHM-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline

N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline (PubChem CID 62301494) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
PubChem CID62301494
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cc(F)cc(F)c2)c(F)c1
InChIInChI=1S/C14H11F3N2O2/c15-10-5-9(6-11(16)7-10)3-4-18-14-2-1-12(19(20)21)8-13(14)17/h1-2,5-8,18H,3-4H2
InChIKeyWJTGLQYLGQEDHM-UHFFFAOYSA-N
XLogP3.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.67
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

1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
2-[3-(2-fluoro-4-nitroanilino)propoxy]ethanol
CID 113362585
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline (CID 62301494) is N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCCc2cc(F)cc(F)c2)c(F)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline?
The InChIKey is WJTGLQYLGQEDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-10-5-9(6-11(16)7-10)3-4-18-14-2-1-12(19(20)21)8-13(14)17/h1-2,5-8,18H,3-4H2.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline?
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline has a molecular weight of 296.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 62301494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).