2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide

C16H18F3NO2 — CID 101136351

IUPAC2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide
SMILESO=C(N[C@H]1CC=CC[C@H]1COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)15(21)20-14-9-5-4-8-13(14)11-22-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,20,21)/t13-,14-/m0/s1
InChIKeyVSTBPISQTKBZBU-KBPBESRZSA-N
MW313.32 g/mol
LogP3.22
Rot. Bonds5

About 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide

2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide (PubChem CID 101136351) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide
PubChem CID101136351
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide
SMILESO=C(N[C@H]1CC=CC[C@H]1COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)15(21)20-14-9-5-4-8-13(14)11-22-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,20,21)/t13-,14-/m0/s1
InChIKeyVSTBPISQTKBZBU-KBPBESRZSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
CID 29005819
2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide
CID 176815952
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 92859467
[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
CID 138969880
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide (CID 101136351) is 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide is O=C(N[C@H]1CC=CC[C@H]1COCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide?
The InChIKey is VSTBPISQTKBZBU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18F3NO2/c17-16(18,19)15(21)20-14-9-5-4-8-13(14)11-22-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide?
2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide has a molecular weight of 313.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 101136351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).