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

C11H14F3N3O2 — CID 115303785

IUPAC2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCC(C)(N)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3O2/c1-10(2,15)6-16-7-3-4-9(17(18)19)8(5-7)11(12,13)14/h3-5,16H,6,15H2,1-2H3
InChIKeyVMSLMUQZXFXUJD-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.76
Rot. Bonds4

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

2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 115303785) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID115303785
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCC(C)(N)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3O2/c1-10(2,15)6-16-7-3-4-9(17(18)19)8(5-7)11(12,13)14/h3-5,16H,6,15H2,1-2H3
InChIKeyVMSLMUQZXFXUJD-UHFFFAOYSA-N
XLogP2.76
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.76
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

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CID 43448258
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
CID 133340676
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 115303785) is 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine is CC(C)(N)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is VMSLMUQZXFXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-10(2,15)6-16-7-3-4-9(17(18)19)8(5-7)11(12,13)14/h3-5,16H,6,15H2,1-2H3.
What are the key properties of 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine?
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 277.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 115303785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).