N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine

C15H14F3N3O2 — CID 166210430

IUPACN'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O2/c16-15(17,18)13-10-12(21(22)23)6-7-14(13)20-9-8-19-11-4-2-1-3-5-11/h1-7,10,19-20H,8-9H2
InChIKeyZGKJHWQEIARMNR-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.14
Rot. Bonds6

About N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine

N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine (PubChem CID 166210430) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
PubChem CID166210430
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC NameN'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O2/c16-15(17,18)13-10-12(21(22)23)6-7-14(13)20-9-8-19-11-4-2-1-3-5-11/h1-7,10,19-20H,8-9H2
InChIKeyZGKJHWQEIARMNR-UHFFFAOYSA-N
XLogP4.14
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
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N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887
N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
CID 2917172
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087

Frequently Asked Questions

What is the IUPAC name of N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine?
The IUPAC name of N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine (CID 166210430) is N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine.
What is the SMILES notation for N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine?
The canonical SMILES for N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine?
The InChIKey is ZGKJHWQEIARMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c16-15(17,18)13-10-12(21(22)23)6-7-14(13)20-9-8-19-11-4-2-1-3-5-11/h1-7,10,19-20H,8-9H2.
What are the key properties of N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine?
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine has a molecular weight of 325.29 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine is sourced from PubChem (CID 166210430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).