1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol

C9H5F3O — CID 115811100

IUPAC1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H5F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h1,3-4,7,13H
InChIKeyJSYBUBBTPCMBKG-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.77
Rot. Bonds1

About 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol

1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol (PubChem CID 115811100) has the molecular formula C9H5F3O and a molecular weight of 186.13 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol
PubChem CID115811100
Molecular FormulaC9H5F3O
Molecular Weight186.13 g/mol
Exact Mass186.03
IUPAC Name1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H5F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h1,3-4,7,13H
InChIKeyJSYBUBBTPCMBKG-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-pyridinyl)prop-2-yn-1-ol
CID 105106256
1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol
CID 115811194
(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
(1R)-1-(2,6-difluorophenyl)prop-2-yn-1-ol
CID 130563244
(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methanol
CID 62965110
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
2-methoxy-1-(2,3,4-trifluorophenyl)propan-1-ol
CID 79616894
(2,2,3,3-tetramethylcyclopropyl)-(2,3,4-trifluorophenyl)methanol
CID 115796992
cyclobutyl-(2,3,4-trifluorophenyl)methanol
CID 64986364
2-(2,3,4-trifluorophenyl)propanenitrile
CID 117046772
2-(2,6-dichlorophenyl)-1-(2,3,4-trifluorophenyl)ethanol
CID 62964279
1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 105033744

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol (CID 115811100) is 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol is C#CC(O)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol?
The InChIKey is JSYBUBBTPCMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h1,3-4,7,13H.
What are the key properties of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol?
1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol has a molecular weight of 186.13 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 115811100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).