N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine

C12H16F3N3O2 — CID 61020235

IUPACN-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESCCNCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O2/c1-2-16-6-3-7-17-10-5-4-9(12(13,14)15)8-11(10)18(19)20/h4-5,8,16-17H,2-3,6-7H2,1H3
InChIKeyRQQBJCGNEVQVLS-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.03
Rot. Bonds7

About N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine

N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 61020235) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID61020235
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESCCNCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O2/c1-2-16-6-3-7-17-10-5-4-9(12(13,14)15)8-11(10)18(19)20/h4-5,8,16-17H,2-3,6-7H2,1H3
InChIKeyRQQBJCGNEVQVLS-UHFFFAOYSA-N
XLogP3.03
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.03
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

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N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
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1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine (CID 61020235) is N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine is CCNCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is RQQBJCGNEVQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-2-16-6-3-7-17-10-5-4-9(12(13,14)15)8-11(10)18(19)20/h4-5,8,16-17H,2-3,6-7H2,1H3.
What are the key properties of N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine?
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 291.27 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 61020235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).