2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide

C17H22F3NO — CID 139250999

IUPAC2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide
SMILESC/C=C/[C@H](CCC)N(CCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-3-8-15(9-4-2)21(16(22)17(18,19)20)13-12-14-10-6-5-7-11-14/h3,5-8,10-11,15H,4,9,12-13H2,1-2H3/b8-3+/t15-/m1/s1
InChIKeySUUATKFIVCRRLZ-WEJQMCOXSA-N
MW313.36 g/mol
LogP4.36
Rot. Bonds7

About 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide

2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 139250999) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide
PubChem CID139250999
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide
SMILESC/C=C/[C@H](CCC)N(CCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-3-8-15(9-4-2)21(16(22)17(18,19)20)13-12-14-10-6-5-7-11-14/h3,5-8,10-11,15H,4,9,12-13H2,1-2H3/b8-3+/t15-/m1/s1
InChIKeySUUATKFIVCRRLZ-WEJQMCOXSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide (CID 139250999) is 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide is C/C=C/[C@H](CCC)N(CCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is SUUATKFIVCRRLZ-WEJQMCOXSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-3-8-15(9-4-2)21(16(22)17(18,19)20)13-12-14-10-6-5-7-11-14/h3,5-8,10-11,15H,4,9,12-13H2,1-2H3/b8-3+/t15-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide?
2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 313.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 139250999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).