1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine

C14H14FN3O2 — CID 62507280

IUPAC1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1ccc(F)cc1
InChIInChI=1S/C14H14FN3O2/c15-11-3-1-10(2-4-11)7-8-17-14-6-5-12(18(19)20)9-13(14)16/h1-6,9,17H,7-8,16H2
InChIKeySGQUKYZVWUQGRF-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.97
Rot. Bonds5

About 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine

1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine (PubChem CID 62507280) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
PubChem CID62507280
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1ccc(F)cc1
InChIInChI=1S/C14H14FN3O2/c15-11-3-1-10(2-4-11)7-8-17-14-6-5-12(18(19)20)9-13(14)16/h1-6,9,17H,7-8,16H2
InChIKeySGQUKYZVWUQGRF-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': '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

4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine (CID 62507280) is 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NCCc1ccc(F)cc1.
What is the InChIKey of 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine?
The InChIKey is SGQUKYZVWUQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-11-3-1-10(2-4-11)7-8-17-14-6-5-12(18(19)20)9-13(14)16/h1-6,9,17H,7-8,16H2.
What are the key properties of 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine?
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine 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 1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62507280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).