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

C13H21F3N2O — CID 143768468

IUPACethane;4,4,4-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.CC
InChIInChI=1S/C11H15F3N2O.C2H6/c1-4-6-8(5-2)16-10(17)7-9(15-3)11(12,13)14;1-2/h4-6,9,15H,1-2,7H2,3H3,(H,16,17);1-2H3/b8-6+;
InChIKeyRARBAXWDNZLOGH-WVLIHFOGSA-N
MW278.32 g/mol
LogP2.93
Rot. Bonds6

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

ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide (PubChem CID 143768468) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide.

Molecular Properties

Compound Nameethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
PubChem CID143768468
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Nameethane;4,4,4-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.CC
InChIInChI=1S/C11H15F3N2O.C2H6/c1-4-6-8(5-2)16-10(17)7-9(15-3)11(12,13)14;1-2/h4-6,9,15H,1-2,7H2,3H3,(H,16,17);1-2H3/b8-6+;
InChIKeyRARBAXWDNZLOGH-WVLIHFOGSA-N
XLogP2.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.93
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
4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768458
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 ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The IUPAC name of ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide (CID 143768468) is ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide.
What is the SMILES notation for ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
The InChIKey is RARBAXWDNZLOGH-WVLIHFOGSA-N. The full InChI is InChI=1S/C11H15F3N2O.C2H6/c1-4-6-8(5-2)16-10(17)7-9(15-3)11(12,13)14;1-2/h4-6,9,15H,1-2,7H2,3H3,(H,16,17);1-2H3/b8-6+;.
What are the key properties of ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide?
ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide has a molecular weight of 278.32 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide is sourced from PubChem (CID 143768468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).