N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline

C13H13F3N4O4 — CID 2803906

IUPACN-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCC(C)=CC(C)=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O4/c1-7(2)4-8(3)17-18-12-10(19(21)22)5-9(13(14,15)16)6-11(12)20(23)24/h4-6,18H,1-3H3
InChIKeyHPAUXADHNCESSE-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.28
Rot. Bonds5

About N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 2803906) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID2803906
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC NameN-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCC(C)=CC(C)=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O4/c1-7(2)4-8(3)17-18-12-10(19(21)22)5-9(13(14,15)16)6-11(12)20(23)24/h4-6,18H,1-3H3
InChIKeyHPAUXADHNCESSE-UHFFFAOYSA-N
XLogP4.28
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 2803906) is N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline is CC(C)=CC(C)=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is HPAUXADHNCESSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4/c1-7(2)4-8(3)17-18-12-10(19(21)22)5-9(13(14,15)16)6-11(12)20(23)24/h4-6,18H,1-3H3.
What are the key properties of N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 346.27 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2803906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).