(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol

C12H13F3O2 — CID 10977738

IUPAC(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
SMILESO[C@@H](/C=C/COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c13-12(14,15)11(16)7-4-8-17-9-10-5-2-1-3-6-10/h1-7,11,16H,8-9H2/b7-4+/t11-/m0/s1
InChIKeyLGGWRKVFCUOMMK-ZPMKCOPCSA-N
MW246.23 g/mol
LogP2.68
Rot. Bonds5

About (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol

(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol (PubChem CID 10977738) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
PubChem CID10977738
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
SMILESO[C@@H](/C=C/COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c13-12(14,15)11(16)7-4-8-17-9-10-5-2-1-3-6-10/h1-7,11,16H,8-9H2/b7-4+/t11-/m0/s1
InChIKeyLGGWRKVFCUOMMK-ZPMKCOPCSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(E)-4-phenylbut-2-enoxy]methylbenzene
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(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol
CID 138976247
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[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
3-phenylmethoxyprop-1-enylboronic acid
CID 71358172
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-ol
CID 10491564
5-phenylmethoxypent-3-enal
CID 54324259
4-phenylmethoxybut-2-enal
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CID 10333986

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol?
The IUPAC name of (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol (CID 10977738) is (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol.
What is the SMILES notation for (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol?
The canonical SMILES for (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol is O[C@@H](/C=C/COCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol?
The InChIKey is LGGWRKVFCUOMMK-ZPMKCOPCSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-12(14,15)11(16)7-4-8-17-9-10-5-2-1-3-6-10/h1-7,11,16H,8-9H2/b7-4+/t11-/m0/s1.
What are the key properties of (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol?
(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol has a molecular weight of 246.23 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol is sourced from PubChem (CID 10977738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).