ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide

C9H14F3NO — CID 145030734

IUPACethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide
SMILESC=C/C(=C\C)NC(=O)C(F)(F)F.CC
InChIInChI=1S/C7H8F3NO.C2H6/c1-3-5(4-2)11-6(12)7(8,9)10;1-2/h3-4H,1H2,2H3,(H,11,12);1-2H3/b5-4+;
InChIKeyCMUQHQSBDHXIJN-FXRZFVDSSA-N
MW209.21 g/mol
LogP2.78
Rot. Bonds2

About ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide

ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide (PubChem CID 145030734) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide.

Molecular Properties

Compound Nameethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide
PubChem CID145030734
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Nameethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide
SMILESC=C/C(=C\C)NC(=O)C(F)(F)F.CC
InChIInChI=1S/C7H8F3NO.C2H6/c1-3-5(4-2)11-6(12)7(8,9)10;1-2/h3-4H,1H2,2H3,(H,11,12);1-2H3/b5-4+;
InChIKeyCMUQHQSBDHXIJN-FXRZFVDSSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyridinone, 6-(trifluoromethyl)-
CID 10154195
N-[(3E)-penta-1,3-dien-3-yl]acetamide
CID 44386440
6-(Difluoromethyl)pyridin-2(1H)-one
CID 10441812
N-buta-1,3-dien-2-yl-2,2,2-trifluoroacetamide
CID 21937538
2,2,2-trifluoro-N-phenylacetamide;yttrium
CID 59101643
N-[(2E,4Z)-1-fluorohepta-2,4,6-trien-2-yl]acetamide
CID 89418444
3,3,3-trifluoro-N-[(2Z)-3-fluoropenta-2,4-dien-2-yl]propanamide
CID 89933260
2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide
CID 90127126
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]acetamide
CID 122651083
N-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]acetamide
CID 122661471
2,2,2-trifluoro-N-penta-1,3-dien-3-ylacetamide
CID 123259858
N-(4,5-difluorohexa-1,3,5-trien-2-yl)acetamide
CID 123461324

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide?
The IUPAC name of ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide (CID 145030734) is ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide.
What is the SMILES notation for ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide?
The canonical SMILES for ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide is C=C/C(=C\C)NC(=O)C(F)(F)F.CC.
What is the InChIKey of ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide?
The InChIKey is CMUQHQSBDHXIJN-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H8F3NO.C2H6/c1-3-5(4-2)11-6(12)7(8,9)10;1-2/h3-4H,1H2,2H3,(H,11,12);1-2H3/b5-4+;.
What are the key properties of ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide?
ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide has a molecular weight of 209.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoro-N-[(3E)-penta-1,3-dien-3-yl]acetamide is sourced from PubChem (CID 145030734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).