(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol

C12H13F3O2 — CID 58289073

IUPAC(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
SMILESC/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-2-4-10(16)8-17-11-6-3-5-9(7-11)12(13,14)15/h2-7,10,16H,8H2,1H3/b4-2+/t10-/m1/s1
InChIKeyPLCKWPJGWUUEHE-XCRNYIDWSA-N
MW246.23 g/mol
LogP3.02
Rot. Bonds4

About (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol

(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol (PubChem CID 58289073) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol.

Molecular Properties

Compound Name(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
PubChem CID58289073
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
SMILESC/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-2-4-10(16)8-17-11-6-3-5-9(7-11)12(13,14)15/h2-7,10,16H,8H2,1H3/b4-2+/t10-/m1/s1
InChIKeyPLCKWPJGWUUEHE-XCRNYIDWSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.02
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

(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157349
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241710
cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
CID 162589060
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 117244595
1-methylsulfonyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906345
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
4,4-dimethyl-2-[[3-(trifluoromethyl)phenoxy]methyl]pentan-1-ol
CID 117241893
1-(propylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 43166208
(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
CID 148799134

Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol?
The IUPAC name of (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol (CID 58289073) is (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol.
What is the SMILES notation for (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol?
The canonical SMILES for (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol is C/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol?
The InChIKey is PLCKWPJGWUUEHE-XCRNYIDWSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-4-10(16)8-17-11-6-3-5-9(7-11)12(13,14)15/h2-7,10,16H,8H2,1H3/b4-2+/t10-/m1/s1.
What are the key properties of (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol?
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol has a molecular weight of 246.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol is sourced from PubChem (CID 58289073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).