4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide

C11H15F3N2O — CID 143768469

IUPAC4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
SMILESC=C/C=C(\C=C)NC(=O)CC(NC)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-4-6-8(5-2)16-10(17)7-9(15-3)11(12,13)14/h4-6,9,15H,1-2,7H2,3H3,(H,16,17)/b8-6+
InChIKeyKEQSXGIPJGRZGC-SOFGYWHQSA-N
MW248.25 g/mol
LogP1.90
Rot. Bonds6

About 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide

4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide (PubChem CID 143768469) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
PubChem CID143768469
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
SMILESC=C/C=C(\C=C)NC(=O)CC(NC)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-4-6-8(5-2)16-10(17)7-9(15-3)11(12,13)14/h4-6,9,15H,1-2,7H2,3H3,(H,16,17)/b8-6+
InChIKeyKEQSXGIPJGRZGC-SOFGYWHQSA-N
XLogP1.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide
CID 89214855
3-amino-4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
CID 143657670
4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768458
ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768468
propane;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methylbutanamide
CID 143768559
N'-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768642
4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-methylhydrazinyl)butanamide
CID 143768717
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768818
4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanamide
CID 143768829
4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-iodobutanamide
CID 143768843
1-[3-(Methylamino)butyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319656
4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methylbutanamide
CID 143768560

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide (CID 143768469) is 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide is C=C/C=C(\C=C)NC(=O)CC(NC)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The InChIKey is KEQSXGIPJGRZGC-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-4-6-8(5-2)16-10(17)7-9(15-3)11(12,13)14/h4-6,9,15H,1-2,7H2,3H3,(H,16,17)/b8-6+.
What are the key properties of 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide has a molecular weight of 248.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide is sourced from PubChem (CID 143768469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).