2-(4-chlorobut-1-ynyl)-3-fluorophenol

C10H8ClFO — CID 170467393

IUPAC2-(4-chlorobut-1-ynyl)-3-fluorophenol
SMILESOc1cccc(F)c1C#CCCCl
InChIInChI=1S/C10H8ClFO/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h3,5-6,13H,2,7H2
InChIKeyWGNYSHONWRPGBE-UHFFFAOYSA-N
MW198.62 g/mol
LogP2.51
Rot. Bonds1

About 2-(4-chlorobut-1-ynyl)-3-fluorophenol

2-(4-chlorobut-1-ynyl)-3-fluorophenol (PubChem CID 170467393) has the molecular formula C10H8ClFO and a molecular weight of 198.62 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-3-fluorophenol.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-3-fluorophenol
PubChem CID170467393
Molecular FormulaC10H8ClFO
Molecular Weight198.62 g/mol
Exact Mass198.02
IUPAC Name2-(4-chlorobut-1-ynyl)-3-fluorophenol
SMILESOc1cccc(F)c1C#CCCCl
InChIInChI=1S/C10H8ClFO/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h3,5-6,13H,2,7H2
InChIKeyWGNYSHONWRPGBE-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
CID 170467772
5-(2,6-difluorophenyl)pent-4-yn-1-amine
CID 106220097
5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
CID 170468777
1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
CID 130512118
5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
CID 170467694
2-(2-chloroethyl)-3-fluorophenol
CID 154073963
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
ethyl 3-(2-fluoro-6-hydroxyphenyl)prop-2-ynoate
CID 165451928
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
CID 60802065
4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464868
4-(2-chloro-6-fluorophenyl)but-3-ynenitrile
CID 170474363

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-3-fluorophenol?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-3-fluorophenol (CID 170467393) is 2-(4-chlorobut-1-ynyl)-3-fluorophenol.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-3-fluorophenol?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-3-fluorophenol is Oc1cccc(F)c1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-3-fluorophenol?
The InChIKey is WGNYSHONWRPGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h3,5-6,13H,2,7H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)-3-fluorophenol?
2-(4-chlorobut-1-ynyl)-3-fluorophenol has a molecular weight of 198.62 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-3-fluorophenol is sourced from PubChem (CID 170467393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).