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

C18H24F3NO3 — CID 10618446

IUPAC[(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(/O[C@@H](/C=C/C(C)C)[C@@H](C)OCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO3/c1-13(2)9-10-16(25-17(22)18(19,20)21)14(3)24-12-23-11-15-7-5-4-6-8-15/h4-10,13-14,16,22H,11-12H2,1-3H3/b10-9+,22-17+/t14-,16+/m1/s1
InChIKeyRDHMUKNMEKHSMO-KYVCLJEASA-N
MW359.39 g/mol
LogP4.70
Rot. Bonds9

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

[(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate (PubChem CID 10618446) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Name[(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
PubChem CID10618446
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name[(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(/O[C@@H](/C=C/C(C)C)[C@@H](C)OCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO3/c1-13(2)9-10-16(25-17(22)18(19,20)21)14(3)24-12-23-11-15-7-5-4-6-8-15/h4-10,13-14,16,22H,11-12H2,1-3H3/b10-9+,22-17+/t14-,16+/m1/s1
InChIKeyRDHMUKNMEKHSMO-KYVCLJEASA-N
XLogP4.70
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-3-phenyl-2-(trifluoromethyl)oxirane
CID 10856934
(4R)-4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 11277924
(4R)-4-(2,2-difluoro-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 12115894
Trifluoroacetimidic acid benzyl ester
CID 67176211
[(E,2S,3R)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
CID 10760915
2-(Trifluoromethyl)-2-ethoxy-3-phenyloxirane
CID 11230006
[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]benzene
CID 56837742
[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
CID 134831715
(4R)-4-[(E)-2-fluoro-3-phenylmethoxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 134881308
(4S)-4-(1,1-difluoro-2-phenylmethoxyethyl)-2,2-dimethyl-1,3-dioxolane
CID 177853098
benzyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboximidate
CID 375641
[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate
CID 10626718

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate?
The IUPAC name of [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate (CID 10618446) is [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate.
What is the SMILES notation for [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate?
The canonical SMILES for [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate is [H]/N=C(/O[C@@H](/C=C/C(C)C)[C@@H](C)OCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate?
The InChIKey is RDHMUKNMEKHSMO-KYVCLJEASA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-13(2)9-10-16(25-17(22)18(19,20)21)14(3)24-12-23-11-15-7-5-4-6-8-15/h4-10,13-14,16,22H,11-12H2,1-3H3/b10-9+,22-17+/t14-,16+/m1/s1.
What are the key properties of [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate?
[(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate has a molecular weight of 359.39 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate is sourced from PubChem (CID 10618446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).