methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate

C13H16F3NO2 — CID 150713975

IUPACmethyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCCC=C1C=C(C(=O)OC)C(N)=CC1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-3-4-5-8-6-9(12(18)19-2)11(17)7-10(8)13(14,15)16/h5-7,10H,3-4,17H2,1-2H3
InChIKeyJOMAUUYKGXNYNH-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.85
Rot. Bonds3

About methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate

methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 150713975) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID150713975
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCCC=C1C=C(C(=O)OC)C(N)=CC1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-3-4-5-8-6-9(12(18)19-2)11(17)7-10(8)13(14,15)16/h5-7,10H,3-4,17H2,1-2H3
InChIKeyJOMAUUYKGXNYNH-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate (CID 150713975) is methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate is CCCC=C1C=C(C(=O)OC)C(N)=CC1C(F)(F)F.
What is the InChIKey of methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is JOMAUUYKGXNYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-4-5-8-6-9(12(18)19-2)11(17)7-10(8)13(14,15)16/h5-7,10H,3-4,17H2,1-2H3.
What are the key properties of methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate?
methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 150713975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).