N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine

C15H16FN3O2 — CID 103594153

IUPACN'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
SMILESCc1cc(NCC(N)c2ccccc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H16FN3O2/c1-10-7-14(15(19(20)21)8-12(10)16)18-9-13(17)11-5-3-2-4-6-11/h2-8,13,18H,9,17H2,1H3
InChIKeyUQXZBHYAPHCNNJ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.15
Rot. Bonds5

About N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine

N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine (PubChem CID 103594153) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
PubChem CID103594153
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC NameN'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
SMILESCc1cc(NCC(N)c2ccccc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H16FN3O2/c1-10-7-14(15(19(20)21)8-12(10)16)18-9-13(17)11-5-3-2-4-6-11/h2-8,13,18H,9,17H2,1H3
InChIKeyUQXZBHYAPHCNNJ-UHFFFAOYSA-N
XLogP3.15
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120709313
2,4-difluoro-5-nitro-N-(2-phenylpropyl)aniline
CID 43725067

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine (CID 103594153) is N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine is Cc1cc(NCC(N)c2ccccc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
The InChIKey is UQXZBHYAPHCNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-10-7-14(15(19(20)21)8-12(10)16)18-9-13(17)11-5-3-2-4-6-11/h2-8,13,18H,9,17H2,1H3.
What are the key properties of N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine has a molecular weight of 289.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 103594153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).