1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol

C10H5F5O — CID 115839977

IUPAC1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O/c1-2-3-4(16)5-6(11)8(13)10(15)9(14)7(5)12/h1,4,16H,3H2
InChIKeyQQJKIVPOZODJGD-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.44
Rot. Bonds2

About 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol

1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol (PubChem CID 115839977) has the molecular formula C10H5F5O and a molecular weight of 236.14 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol
PubChem CID115839977
Molecular FormulaC10H5F5O
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O/c1-2-3-4(16)5-6(11)8(13)10(15)9(14)7(5)12/h1,4,16H,3H2
InChIKeyQQJKIVPOZODJGD-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,5,6-tetrafluorophenyl)but-3-yn-1-ol
CID 54003899
(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol
CID 101111966
N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
CID 114977670
4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 115808677
(1R)-1-(2,3,4,5,6-pentafluorophenyl)-2-phenylethanol
CID 10684746
(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 171236922
(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol
CID 102122277
1-(furan-3-yl)but-3-yn-1-ol
CID 11252037
(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
CID 171237075
ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 24974654
1-(2,3,4,5,6-pentafluorophenyl)-3-phenylpropan-1-ol
CID 114978840
3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
CID 171862548

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol (CID 115839977) is 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol is C#CCC(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol?
The InChIKey is QQJKIVPOZODJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O/c1-2-3-4(16)5-6(11)8(13)10(15)9(14)7(5)12/h1,4,16H,3H2.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol?
1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol has a molecular weight of 236.14 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol is sourced from PubChem (CID 115839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).