ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide

C12H20F3NO — CID 142113177

IUPACethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide
SMILESCC.CC/C=C(\C=C(/C)C(F)(F)F)NC(C)=O
InChIInChI=1S/C10H14F3NO.C2H6/c1-4-5-9(14-8(3)15)6-7(2)10(11,12)13;1-2/h5-6H,4H2,1-3H3,(H,14,15);1-2H3/b7-6+,9-5+;
InChIKeyINLZQOIRQLMPOG-QGKLDBNSSA-N
MW251.29 g/mol
LogP3.95
Rot. Bonds3

About ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide

ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide (PubChem CID 142113177) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide.

Molecular Properties

Compound Nameethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide
PubChem CID142113177
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Nameethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide
SMILESCC.CC/C=C(\C=C(/C)C(F)(F)F)NC(C)=O
InChIInChI=1S/C10H14F3NO.C2H6/c1-4-5-9(14-8(3)15)6-7(2)10(11,12)13;1-2/h5-6H,4H2,1-3H3,(H,14,15);1-2H3/b7-6+,9-5+;
InChIKeyINLZQOIRQLMPOG-QGKLDBNSSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.95
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

6-Methyl-4-(trifluoromethyl)pyridin-2(1H)-one
CID 2782992
4-Methyl-6-(trifluoromethyl)pyridin-2(1H)-one
CID 10035141
4-methyl-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyridin-2-one
CID 10105131
3,6-dimethyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 15210459
N-(1-cyclohexa-2,4-dien-1-ylideneethyl)-2,2,2-trifluoroacetamide
CID 54172936
N-(3-fluorocyclohexa-1,5-dien-1-yl)acetamide
CID 89363295
6-propan-2-yl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106517869
4-(1,1-difluoropropyl)-6-methyl-1H-pyridin-2-one
CID 121440112
N-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]acetamide
CID 122661471
N-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 126661691
N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 126663639
N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide
CID 135220129

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide?
The IUPAC name of ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide (CID 142113177) is ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide.
What is the SMILES notation for ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide?
The canonical SMILES for ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide is CC.CC/C=C(\C=C(/C)C(F)(F)F)NC(C)=O.
What is the InChIKey of ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide?
The InChIKey is INLZQOIRQLMPOG-QGKLDBNSSA-N. The full InChI is InChI=1S/C10H14F3NO.C2H6/c1-4-5-9(14-8(3)15)6-7(2)10(11,12)13;1-2/h5-6H,4H2,1-3H3,(H,14,15);1-2H3/b7-6+,9-5+;.
What are the key properties of ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide?
ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide has a molecular weight of 251.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]acetamide is sourced from PubChem (CID 142113177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).