[3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol

C19H19F3O2 — CID 174640456

IUPAC[3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol
SMILESOCc1cccc(C=Cc2ccc(OCCCC(F)(F)F)cc2)c1
InChIInChI=1S/C19H19F3O2/c20-19(21,22)11-2-12-24-18-9-7-15(8-10-18)5-6-16-3-1-4-17(13-16)14-23/h1,3-10,13,23H,2,11-12,14H2
InChIKeyABTHMZPUDSFFTB-UHFFFAOYSA-N
MW336.35 g/mol
LogP5.07
Rot. Bonds7

About [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol

[3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol (PubChem CID 174640456) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol
PubChem CID174640456
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name[3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol
SMILESOCc1cccc(C=Cc2ccc(OCCCC(F)(F)F)cc2)c1
InChIInChI=1S/C19H19F3O2/c20-19(21,22)11-2-12-24-18-9-7-15(8-10-18)5-6-16-3-1-4-17(13-16)14-23/h1,3-10,13,23H,2,11-12,14H2
InChIKeyABTHMZPUDSFFTB-UHFFFAOYSA-N
XLogP5.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[4-(4,4,4-trifluorobutylamino)phenyl]ethenyl]phenyl]methanol
CID 174640342
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
7-[3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]-2-methylheptan-2-ol
CID 23439974
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
(3-prop-1-enylphenyl)methanol
CID 73411411
3-[3-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 150777752
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol?
The IUPAC name of [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol (CID 174640456) is [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol.
What is the SMILES notation for [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol?
The canonical SMILES for [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol is OCc1cccc(C=Cc2ccc(OCCCC(F)(F)F)cc2)c1.
What is the InChIKey of [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol?
The InChIKey is ABTHMZPUDSFFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2/c20-19(21,22)11-2-12-24-18-9-7-15(8-10-18)5-6-16-3-1-4-17(13-16)14-23/h1,3-10,13,23H,2,11-12,14H2.
What are the key properties of [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol?
[3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol has a molecular weight of 336.35 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethenyl]phenyl]methanol is sourced from PubChem (CID 174640456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).