2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide

C18H24F3NO3 — CID 10522461

IUPAC2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide
SMILESCC(C)[C@H](/C=C/[C@H](C)OCOCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C18H24F3NO3/c1-13(2)16(22-17(23)18(19,20)21)10-9-14(3)25-12-24-11-15-7-5-4-6-8-15/h4-10,13-14,16H,11-12H2,1-3H3,(H,22,23)/b10-9+/t14-,16-/m0/s1
InChIKeyPYDSSYNHCCPGIN-OOCSTFOJSA-N
MW359.39 g/mol
LogP3.83
Rot. Bonds9

About 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide

2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide (PubChem CID 10522461) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide
PubChem CID10522461
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide
SMILESCC(C)[C@H](/C=C/[C@H](C)OCOCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C18H24F3NO3/c1-13(2)16(22-17(23)18(19,20)21)10-9-14(3)25-12-24-11-15-7-5-4-6-8-15/h4-10,13-14,16H,11-12H2,1-3H3,(H,22,23)/b10-9+/t14-,16-/m0/s1
InChIKeyPYDSSYNHCCPGIN-OOCSTFOJSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,3,3-Trifluoro-1-isopropyl-2-oxo-propyl)-carbamic acid benzyl ester
CID 18801003
N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 10861242
2,2,2-trifluoro-N-[(1R,2R)-1-[(2R)-pent-4-en-2-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737560
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
CID 15737566
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R)-non-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 101946841
benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate
CID 102348564
2,2,2-trifluoro-N-[(1S,2S)-1-[(3R)-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 10712398
N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 11417010
2,2,2-trifluoro-N-[(1R,2R)-1-[(3R)-hex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737561
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]oxypropan-2-yl]acetamide
CID 15737565
N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 101097923
N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 101097924

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide (CID 10522461) is 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide is CC(C)[C@H](/C=C/[C@H](C)OCOCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide?
The InChIKey is PYDSSYNHCCPGIN-OOCSTFOJSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-13(2)16(22-17(23)18(19,20)21)10-9-14(3)25-12-24-11-15-7-5-4-6-8-15/h4-10,13-14,16H,11-12H2,1-3H3,(H,22,23)/b10-9+/t14-,16-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide?
2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide has a molecular weight of 359.39 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide is sourced from PubChem (CID 10522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).