3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

C13H18F3N3O2 — CID 80789477

IUPAC3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCCCNc1cccc(N(CC)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H18F3N3O2/c1-3-8-17-10-6-5-7-11(12(10)19(20)21)18(4-2)9-13(14,15)16/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeyZJVUNJNVCJUEMI-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.81
Rot. Bonds7

About 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 80789477) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID80789477
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCCCNc1cccc(N(CC)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H18F3N3O2/c1-3-8-17-10-6-5-7-11(12(10)19(20)21)18(4-2)9-13(14,15)16/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeyZJVUNJNVCJUEMI-UHFFFAOYSA-N
XLogP3.81
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-hydrazinyl-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80899062
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 80789477) is 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is CCCNc1cccc(N(CC)CC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is ZJVUNJNVCJUEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-3-8-17-10-6-5-7-11(12(10)19(20)21)18(4-2)9-13(14,15)16/h5-7,17H,3-4,8-9H2,1-2H3.
What are the key properties of 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 305.30 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 80789477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).