2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile

C13H13F3N4O4S — CID 21414596

IUPAC2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile
SMILESCCCN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O4S/c1-3-5-18(2)10-9(19(21)22)7-8(13(14,15)16)12(25-6-4-17)11(10)20(23)24/h7H,3,5-6H2,1-2H3
InChIKeyIXALTBYWCQWOMO-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.98
Rot. Bonds7

About 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile

2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile (PubChem CID 21414596) has the molecular formula C13H13F3N4O4S and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile
PubChem CID21414596
Molecular FormulaC13H13F3N4O4S
Molecular Weight378.33 g/mol
Exact Mass378.06
IUPAC Name2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile
SMILESCCCN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O4S/c1-3-5-18(2)10-9(19(21)22)7-8(13(14,15)16)12(25-6-4-17)11(10)20(23)24/h7H,3,5-6H2,1-2H3
InChIKeyIXALTBYWCQWOMO-UHFFFAOYSA-N
XLogP3.98
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile (CID 21414596) is 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile is CCCN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SCC#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile?
The InChIKey is IXALTBYWCQWOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4S/c1-3-5-18(2)10-9(19(21)22)7-8(13(14,15)16)12(25-6-4-17)11(10)20(23)24/h7H,3,5-6H2,1-2H3.
What are the key properties of 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile?
2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile has a molecular weight of 378.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile is sourced from PubChem (CID 21414596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).