5-(4-chlorobut-1-ynyl)-2,3-difluorophenol

C10H7ClF2O — CID 170467694

IUPAC5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
SMILESOc1cc(C#CCCCl)cc(F)c1F
InChIInChI=1S/C10H7ClF2O/c11-4-2-1-3-7-5-8(12)10(13)9(14)6-7/h5-6,14H,2,4H2
InChIKeyZNXZDYBPMGQJNV-UHFFFAOYSA-N
MW216.61 g/mol
LogP2.65
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol

5-(4-chlorobut-1-ynyl)-2,3-difluorophenol (PubChem CID 170467694) has the molecular formula C10H7ClF2O and a molecular weight of 216.61 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
PubChem CID170467694
Molecular FormulaC10H7ClF2O
Molecular Weight216.61 g/mol
Exact Mass216.02
IUPAC Name5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
SMILESOc1cc(C#CCCCl)cc(F)c1F
InChIInChI=1S/C10H7ClF2O/c11-4-2-1-3-7-5-8(12)10(13)9(14)6-7/h5-6,14H,2,4H2
InChIKeyZNXZDYBPMGQJNV-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.61
LogP ≤ 52.65
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

5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
CID 130055839
3-(4-chlorobut-1-ynyl)-5-methylphenol
CID 170467413
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
2-(4-chlorobut-1-ynyl)-3-fluorophenol
CID 170467393
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
2,6-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 169484963
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
CID 170468777
3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467521

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol (CID 170467694) is 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol is Oc1cc(C#CCCCl)cc(F)c1F.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol?
The InChIKey is ZNXZDYBPMGQJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O/c11-4-2-1-3-7-5-8(12)10(13)9(14)6-7/h5-6,14H,2,4H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol?
5-(4-chlorobut-1-ynyl)-2,3-difluorophenol has a molecular weight of 216.61 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-2,3-difluorophenol is sourced from PubChem (CID 170467694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).