1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol

C10H6F4O — CID 54003899

IUPAC1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H6F4O/c1-2-3-7(15)8-9(13)5(11)4-6(12)10(8)14/h1,4,7,15H,3H2
InChIKeyKNMMAULHPLCCMP-UHFFFAOYSA-N
MW218.15 g/mol
LogP2.30
Rot. Bonds2

About 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol

1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol (PubChem CID 54003899) has the molecular formula C10H6F4O and a molecular weight of 218.15 g/mol. Its IUPAC name is 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol
PubChem CID54003899
Molecular FormulaC10H6F4O
Molecular Weight218.15 g/mol
Exact Mass218.04
IUPAC Name1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H6F4O/c1-2-3-7(15)8-9(13)5(11)4-6(12)10(8)14/h1,4,7,15H,3H2
InChIKeyKNMMAULHPLCCMP-UHFFFAOYSA-N
XLogP2.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol
CID 115839977
1-(2,3,4,6-tetrafluorophenyl)propan-1-ol
CID 139965748
1-(2,4,6-trifluorophenyl)but-3-ynylhydrazine
CID 105281540
1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 131565436
(2R)-2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 7171735
1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
CID 114977890
cyclopropyl-(2,3,4,6-tetrafluorophenyl)methanol
CID 139965756
1,3-difluoro-2-pent-4-yn-2-ylbenzene
CID 83925354
3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
CID 79118056
2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111490393
1-[3-(difluoromethoxy)phenyl]but-3-yn-1-ol
CID 115840010

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol?
The IUPAC name of 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol (CID 54003899) is 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol.
What is the SMILES notation for 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol?
The canonical SMILES for 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol is C#CCC(O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol?
The InChIKey is KNMMAULHPLCCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O/c1-2-3-7(15)8-9(13)5(11)4-6(12)10(8)14/h1,4,7,15H,3H2.
What are the key properties of 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol?
1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol has a molecular weight of 218.15 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol is sourced from PubChem (CID 54003899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).