1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol

C13H13F3O2 — CID 104809460

IUPAC1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
SMILESCC#CCCC(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-2-3-4-8-11(17)10-7-5-6-9-12(10)18-13(14,15)16/h5-7,9,11,17H,4,8H2,1H3
InChIKeyFREODFBIJKAGDN-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.42
Rot. Bonds4

About 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol

1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol (PubChem CID 104809460) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
PubChem CID104809460
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
SMILESCC#CCCC(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-2-3-4-8-11(17)10-7-5-6-9-12(10)18-13(14,15)16/h5-7,9,11,17H,4,8H2,1H3
InChIKeyFREODFBIJKAGDN-UHFFFAOYSA-N
XLogP3.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
CID 65148158
1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol
CID 107469362
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
3-pyridin-4-yl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
CID 105092807
1-(2-pent-3-ynoxyphenyl)propan-1-ol
CID 104808206
1-(2,3-dichlorophenyl)hex-4-yn-1-ol
CID 104809418
1-(2-methoxyphenyl)hex-4-ynylhydrazine
CID 105191206
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 103449289
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776
1-(2-ethoxyphenyl)hex-4-ynylhydrazine
CID 105260784

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol (CID 104809460) is 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol is CC#CCCC(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol?
The InChIKey is FREODFBIJKAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-2-3-4-8-11(17)10-7-5-6-9-12(10)18-13(14,15)16/h5-7,9,11,17H,4,8H2,1H3.
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol?
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol has a molecular weight of 258.24 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol is sourced from PubChem (CID 104809460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).