N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H19F3N2O — CID 104622521

IUPACN-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESNC/C=C/CNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)10-6-2-1-5-9(10)11(18)17-8-4-3-7-16/h3-4,9-10H,1-2,5-8,16H2,(H,17,18)/b4-3+
InChIKeyQJUVNCNMDQAFFI-ONEGZZNKSA-N
MW264.29 g/mol
LogP1.99
Rot. Bonds4

About N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622521) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622521
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESNC/C=C/CNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)10-6-2-1-5-9(10)11(18)17-8-4-3-7-16/h3-4,9-10H,1-2,5-8,16H2,(H,17,18)/b4-3+
InChIKeyQJUVNCNMDQAFFI-ONEGZZNKSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide 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

N,N'-diallyl-1,4-cyclohexanedicarboxamide
CID 2234553
2-cyclohexyl-N-prop-2-enylacetamide
CID 4254190
N-[(E)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226618
N-[(Z)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226634
N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide
CID 175473621
N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide
CID 178011082
N-[(E)-but-2-enyl]-3,3-difluorobicyclo[3.1.0]hexane-6-carboxamide
CID 178011158
Cyclohexanecarboxamide, N-allyl-
CID 5019203
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-prop-2-enylcyclohexane-1-carboxamide
CID 4643854
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 65882404
2-(aminomethyl)-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 65882673
N-prop-2-enyl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932567

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622521) is N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is NC/C=C/CNC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is QJUVNCNMDQAFFI-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)10-6-2-1-5-9(10)11(18)17-8-4-3-7-16/h3-4,9-10H,1-2,5-8,16H2,(H,17,18)/b4-3+.
What are the key properties of N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 264.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).