1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

C13H18F3N3O2 — CID 80790869

IUPAC1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCCNc1cc(N(CC(F)(F)F)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18F3N3O2/c1-4-17-10-5-11(7-12(6-10)19(20)21)18(9(2)3)8-13(14,15)16/h5-7,9,17H,4,8H2,1-3H3
InChIKeyKHZWJYPZQBEMQW-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.80
Rot. Bonds6

About 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 80790869) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID80790869
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCCNc1cc(N(CC(F)(F)F)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18F3N3O2/c1-4-17-10-5-11(7-12(6-10)19(20)21)18(9(2)3)8-13(14,15)16/h5-7,9,17H,4,8H2,1-3H3
InChIKeyKHZWJYPZQBEMQW-UHFFFAOYSA-N
XLogP3.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.80
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-[1-(dimethylamino)propan-2-yl]-1-N,3-N-diethyl-5-nitrobenzene-1,3-diamine
CID 103192460
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276
1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80797995
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 80905083
N-butan-2-yl-3-hydrazinyl-N-methyl-5-nitroaniline
CID 80894806

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 80790869) is 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is CCNc1cc(N(CC(F)(F)F)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is KHZWJYPZQBEMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-4-17-10-5-11(7-12(6-10)19(20)21)18(9(2)3)8-13(14,15)16/h5-7,9,17H,4,8H2,1-3H3.
What are the key properties of 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 305.30 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 80790869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).