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

C12H17F3N2O — CID 143768458

IUPAC4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
SMILESC=C/C(=C\C=C/C)NC(=O)CC(NC)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-4-6-7-9(5-2)17-11(18)8-10(16-3)12(13,14)15/h4-7,10,16H,2,8H2,1,3H3,(H,17,18)/b6-4-,9-7+
InChIKeyZIEJNFRMKOVJNA-UNQQQNFISA-N
MW262.27 g/mol
LogP2.29
Rot. Bonds6

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

4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide (PubChem CID 143768458) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
PubChem CID143768458
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
SMILESC=C/C(=C\C=C/C)NC(=O)CC(NC)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-4-6-7-9(5-2)17-11(18)8-10(16-3)12(13,14)15/h4-7,10,16H,2,8H2,1,3H3,(H,17,18)/b6-4-,9-7+
InChIKeyZIEJNFRMKOVJNA-UNQQQNFISA-N
XLogP2.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.29
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
methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
CID 143657548
3-amino-4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
CID 143657670
ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768468
4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768469
propane;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methylbutanamide
CID 143768559
4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-methylhydrazinyl)butanamide
CID 143768717
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
N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
CID 143768920
N-ethylbutan-1-amine;6-(trifluoromethyl)-1H-pyridin-2-one
CID 177207116
1-[3-(Propylamino)butyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319397

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide (CID 143768458) is 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide is C=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,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The InChIKey is ZIEJNFRMKOVJNA-UNQQQNFISA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-4-6-7-9(5-2)17-11(18)8-10(16-3)12(13,14)15/h4-7,10,16H,2,8H2,1,3H3,(H,17,18)/b6-4-,9-7+.
What are the key properties of 4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide has a molecular weight of 262.27 g/mol, XLogP of 2.29, 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,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide is sourced from PubChem (CID 143768458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).