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

C10H12F3N3O2 — CID 80777995

IUPAC1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCCNc1cccc(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O2/c1-2-14-7-4-3-5-8(9(7)16(17)18)15-6-10(11,12)13/h3-5,14-15H,2,6H2,1H3
InChIKeyGCCFHSXAOQEGPU-UHFFFAOYSA-N
MW263.22 g/mol
LogP3.00
Rot. Bonds5

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

1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 80777995) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID80777995
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESCCNc1cccc(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O2/c1-2-14-7-4-3-5-8(9(7)16(17)18)15-6-10(11,12)13/h3-5,14-15H,2,6H2,1H3
InChIKeyGCCFHSXAOQEGPU-UHFFFAOYSA-N
XLogP3.00
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 53.00
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80771221
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80750618
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 80777995) is 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is CCNc1cccc(NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is GCCFHSXAOQEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-2-14-7-4-3-5-8(9(7)16(17)18)15-6-10(11,12)13/h3-5,14-15H,2,6H2,1H3.
What are the key properties of 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 263.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 80777995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).