[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide

C13H12F3N5O4 — CID 88844883

IUPAC[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide
SMILESC=CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(NC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O4/c1-3-5-19(4-2)11-9(20(22)23)6-8(13(14,15)16)10(18-7-17)12(11)21(24)25/h3,6,18H,1,4-5H2,2H3
InChIKeyHXAWBABQECGNIU-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.43
Rot. Bonds7

About [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide

[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide (PubChem CID 88844883) has the molecular formula C13H12F3N5O4 and a molecular weight of 359.26 g/mol. Its IUPAC name is [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide.

Molecular Properties

Compound Name[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide
PubChem CID88844883
Molecular FormulaC13H12F3N5O4
Molecular Weight359.26 g/mol
Exact Mass359.08
IUPAC Name[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide
SMILESC=CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(NC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O4/c1-3-5-19(4-2)11-9(20(22)23)6-8(13(14,15)16)10(18-7-17)12(11)21(24)25/h3,6,18H,1,4-5H2,2H3
InChIKeyHXAWBABQECGNIU-UHFFFAOYSA-N
XLogP3.43
TPSA125.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide?
The IUPAC name of [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide (CID 88844883) is [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide.
What is the SMILES notation for [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide?
The canonical SMILES for [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide is C=CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(NC#N)c1[N+](=O)[O-].
What is the InChIKey of [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide?
The InChIKey is HXAWBABQECGNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O4/c1-3-5-19(4-2)11-9(20(22)23)6-8(13(14,15)16)10(18-7-17)12(11)21(24)25/h3,6,18H,1,4-5H2,2H3.
What are the key properties of [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide?
[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide has a molecular weight of 359.26 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide is sourced from PubChem (CID 88844883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).