2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide

C15H21F3N2O — CID 89073749

IUPAC2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide
SMILESC=CCC(CCCN)C(=O)NC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C15H21F3N2O/c1-2-5-11(6-4-9-19)14(21)20-13-8-3-7-12(10-13)15(16,17)18/h2-3,7,10-11,13H,1,4-6,8-9,19H2,(H,20,21)
InChIKeyQCCYGCCOGCOXBO-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.85
Rot. Bonds7

About 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide

2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide (PubChem CID 89073749) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide.

Molecular Properties

Compound Name2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide
PubChem CID89073749
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide
SMILESC=CCC(CCCN)C(=O)NC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C15H21F3N2O/c1-2-5-11(6-4-9-19)14(21)20-13-8-3-7-12(10-13)15(16,17)18/h2-3,7,10-11,13H,1,4-6,8-9,19H2,(H,20,21)
InChIKeyQCCYGCCOGCOXBO-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide?
The IUPAC name of 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide (CID 89073749) is 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide.
What is the SMILES notation for 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide?
The canonical SMILES for 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide is C=CCC(CCCN)C(=O)NC1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide?
The InChIKey is QCCYGCCOGCOXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-2-5-11(6-4-9-19)14(21)20-13-8-3-7-12(10-13)15(16,17)18/h2-3,7,10-11,13H,1,4-6,8-9,19H2,(H,20,21).
What are the key properties of 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide?
2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide has a molecular weight of 302.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide is sourced from PubChem (CID 89073749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).