N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide

C15H23F3N2O — CID 144527581

IUPACN-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide
SMILESC=C/C=C(CN(CCC)CCNC=O)\C(=C/C)C(F)(F)F
InChIInChI=1S/C15H23F3N2O/c1-4-7-13(14(6-3)15(16,17)18)11-20(9-5-2)10-8-19-12-21/h4,6-7,12H,1,5,8-11H2,2-3H3,(H,19,21)/b13-7-,14-6+
InChIKeyOOROYMPLCMJSEV-GWFPFPHPSA-N
MW304.36 g/mol
LogP3.07
Rot. Bonds10

About N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide

N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide (PubChem CID 144527581) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide
PubChem CID144527581
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide
SMILESC=C/C=C(CN(CCC)CCNC=O)\C(=C/C)C(F)(F)F
InChIInChI=1S/C15H23F3N2O/c1-4-7-13(14(6-3)15(16,17)18)11-20(9-5-2)10-8-19-12-21/h4,6-7,12H,1,5,8-11H2,2-3H3,(H,19,21)/b13-7-,14-6+
InChIKeyOOROYMPLCMJSEV-GWFPFPHPSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide?
The IUPAC name of N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide (CID 144527581) is N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide.
What is the SMILES notation for N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide?
The canonical SMILES for N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide is C=C/C=C(CN(CCC)CCNC=O)\C(=C/C)C(F)(F)F.
What is the InChIKey of N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide?
The InChIKey is OOROYMPLCMJSEV-GWFPFPHPSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-4-7-13(14(6-3)15(16,17)18)11-20(9-5-2)10-8-19-12-21/h4,6-7,12H,1,5,8-11H2,2-3H3,(H,19,21)/b13-7-,14-6+.
What are the key properties of N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide?
N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide has a molecular weight of 304.36 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide is sourced from PubChem (CID 144527581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).