N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline

C14H14FN3O2 — CID 63237015

IUPACN-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
SMILESNc1ccc(CCNc2cccc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14FN3O2/c15-12-2-1-3-13(14(12)18(19)20)17-9-8-10-4-6-11(16)7-5-10/h1-7,17H,8-9,16H2
InChIKeyFCLUHLOJMATHLF-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.97
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline

N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline (PubChem CID 63237015) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
PubChem CID63237015
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
SMILESNc1ccc(CCNc2cccc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14FN3O2/c15-12-2-1-3-13(14(12)18(19)20)17-9-8-10-4-6-11(16)7-5-10/h1-7,17H,8-9,16H2
InChIKeyFCLUHLOJMATHLF-UHFFFAOYSA-N
XLogP2.97
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
CID 103844216
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62196976
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742
1-N-[2-(4-chlorophenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 61380758
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
N,3-difluoro-2-nitroaniline
CID 87619715
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline (CID 63237015) is N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline is Nc1ccc(CCNc2cccc(F)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline?
The InChIKey is FCLUHLOJMATHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-12-2-1-3-13(14(12)18(19)20)17-9-8-10-4-6-11(16)7-5-10/h1-7,17H,8-9,16H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline?
N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline has a molecular weight of 275.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 63237015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).