1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol

C12H13F3O2 — CID 57246674

IUPAC1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol
SMILESOC(CC=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/h1-6,8,11,16H,7,9H2
InChIKeyZQGLVSBZXNLRHM-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.03
Rot. Bonds5

About 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol

1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol (PubChem CID 57246674) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol
PubChem CID57246674
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol
SMILESOC(CC=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/h1-6,8,11,16H,7,9H2
InChIKeyZQGLVSBZXNLRHM-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-fluoroprop-1-enoxy]methylbenzene
CID 143459033
3-phenylmethoxyprop-2-enylsilane
CID 173015897
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
CID 10977738
(Z)-1-phenylmethoxy-5-(3-phenylpropoxy)pent-4-en-2-ol
CID 10087776
2,2-difluoroethenoxymethylbenzene
CID 53483110
4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one
CID 141190151
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
2-(3-phenylmethoxyprop-2-enyl)oxirane
CID 91184163
(2R)-3-(benzylamino)-1,1,1-trifluoropropan-2-ol
CID 1477381
(2R)-3-(dibenzylamino)-1,1,1-trifluoropropan-2-ol
CID 1488046

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol (CID 57246674) is 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol is OC(CC=COCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol?
The InChIKey is ZQGLVSBZXNLRHM-UHFFFAOYSA-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/h1-6,8,11,16H,7,9H2.
What are the key properties of 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol?
1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol has a molecular weight of 246.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol is sourced from PubChem (CID 57246674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).