[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate

C15H17F3N4O4 — CID 154536196

IUPAC[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate
SMILES[H]/N=C(\C=C(\C)NC(=O)NC(C)C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N4O4/c1-8(2)20-14(23)21-9(3)6-13(19)26-12-5-4-10(15(16,17)18)7-11(12)22(24)25/h4-8,19H,1-3H3,(H2,20,21,23)/b9-6-,19-13+
InChIKeyFAPIUMHNCJJVKV-ZRNUZKMPSA-N
MW374.32 g/mol
LogP3.58
Rot. Bonds5

About [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate

[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate (PubChem CID 154536196) has the molecular formula C15H17F3N4O4 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate.

Molecular Properties

Compound Name[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate
PubChem CID154536196
Molecular FormulaC15H17F3N4O4
Molecular Weight374.32 g/mol
Exact Mass374.12
IUPAC Name[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate
SMILES[H]/N=C(\C=C(\C)NC(=O)NC(C)C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N4O4/c1-8(2)20-14(23)21-9(3)6-13(19)26-12-5-4-10(15(16,17)18)7-11(12)22(24)25/h4-8,19H,1-3H3,(H2,20,21,23)/b9-6-,19-13+
InChIKeyFAPIUMHNCJJVKV-ZRNUZKMPSA-N
XLogP3.58
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate
CID 173475197
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8593075
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163569920
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate?
The IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate (CID 154536196) is [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate.
What is the SMILES notation for [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate?
The canonical SMILES for [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate is [H]/N=C(\C=C(\C)NC(=O)NC(C)C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate?
The InChIKey is FAPIUMHNCJJVKV-ZRNUZKMPSA-N. The full InChI is InChI=1S/C15H17F3N4O4/c1-8(2)20-14(23)21-9(3)6-13(19)26-12-5-4-10(15(16,17)18)7-11(12)22(24)25/h4-8,19H,1-3H3,(H2,20,21,23)/b9-6-,19-13+.
What are the key properties of [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate?
[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate has a molecular weight of 374.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate is sourced from PubChem (CID 154536196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).