2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide

C11H12F3NO — CID 10900465

IUPAC2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide
SMILESC#C/C=C/C=C/[C@@H](C)CNC(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-3-4-5-6-7-9(2)8-15-10(16)11(12,13)14/h1,4-7,9H,8H2,2H3,(H,15,16)/b5-4+,7-6+/t9-/m1/s1
InChIKeyLNJLTNILQJOKRE-QLZAQQANSA-N
MW231.22 g/mol
LogP2.05
Rot. Bonds4

About 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide

2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide (PubChem CID 10900465) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide
PubChem CID10900465
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide
SMILESC#C/C=C/C=C/[C@@H](C)CNC(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-3-4-5-6-7-9(2)8-15-10(16)11(12,13)14/h1,4-7,9H,8H2,2H3,(H,15,16)/b5-4+,7-6+/t9-/m1/s1
InChIKeyLNJLTNILQJOKRE-QLZAQQANSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(2R,3E,5E)-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynyl]acetamide
CID 11055804
2,2,2-trifluoro-N-[(E)-4-methylpent-2-enyl]acetamide
CID 22418689
2,2,2-trifluoro-N-(4-methylpent-2-enyl)acetamide
CID 54345745
N-[(Z,2E)-2-ethylidene-5-fluoropent-3-enyl]acetamide
CID 88935026
N-[(2E,4E)-2-ethenyl-6,6,6-trifluorohexa-2,4-dienyl]acetamide
CID 126607195
2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide
CID 126663489
(E)-2-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
CID 126747436
(Z)-N-ethyl-6,6,6-trifluoro-2-methylidenehex-3-enamide
CID 135268278
ethane;N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-2,2,2-trifluoroacetamide;fluoromethane
CID 141953531
N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide
CID 142191954
N-[(4Z,6E)-4-[(Z)-but-1-enyl]-6-ethynylocta-4,6-dienyl]-2,2,2-trifluoroacetamide
CID 145546771
2-methyl-N-[(3Z)-2-methylidene-5-(trifluoromethyl)hexa-3,5-dienyl]propanamide
CID 153344451

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide (CID 10900465) is 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide is C#C/C=C/C=C/[C@@H](C)CNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide?
The InChIKey is LNJLTNILQJOKRE-QLZAQQANSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-3-4-5-6-7-9(2)8-15-10(16)11(12,13)14/h1,4-7,9H,8H2,2H3,(H,15,16)/b5-4+,7-6+/t9-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide?
2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide has a molecular weight of 231.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R,3E,5E)-2-methylocta-3,5-dien-7-ynyl]acetamide is sourced from PubChem (CID 10900465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).