N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C21H30F3NO2 — CID 154721399

IUPACN-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@H](CCC)[C@@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C21H30F3NO2/c1-6-12-17(7-2)20(5,8-3)27-18(16-13-10-9-11-14-16)15(4)25-19(26)21(22,23)24/h7,9-11,13-15,17-18H,2,6,8,12H2,1,3-5H3,(H,25,26)/t15-,17+,18+,20+/m0/s1
InChIKeyXVLIAXBUGCZHBY-ZCDKGFTFSA-N
MW385.47 g/mol
LogP5.58
Rot. Bonds10

About N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 154721399) has the molecular formula C21H30F3NO2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID154721399
Molecular FormulaC21H30F3NO2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC NameN-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@H](CCC)[C@@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C21H30F3NO2/c1-6-12-17(7-2)20(5,8-3)27-18(16-13-10-9-11-14-16)15(4)25-19(26)21(22,23)24/h7,9-11,13-15,17-18H,2,6,8,12H2,1,3-5H3,(H,25,26)/t15-,17+,18+,20+/m0/s1
InChIKeyXVLIAXBUGCZHBY-ZCDKGFTFSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 154721399) is N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C=C[C@H](CCC)[C@@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is XVLIAXBUGCZHBY-ZCDKGFTFSA-N. The full InChI is InChI=1S/C21H30F3NO2/c1-6-12-17(7-2)20(5,8-3)27-18(16-13-10-9-11-14-16)15(4)25-19(26)21(22,23)24/h7,9-11,13-15,17-18H,2,6,8,12H2,1,3-5H3,(H,25,26)/t15-,17+,18+,20+/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 385.47 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(3R,4S)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154721399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).