5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol

C11H10ClFO — CID 23049351

IUPAC5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol
SMILESOCCCC#Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO/c12-10-8-9(5-6-11(10)13)4-2-1-3-7-14/h5-6,8,14H,1,3,7H2
InChIKeyYVIGGHBQJHCZOJ-UHFFFAOYSA-N
MW212.65 g/mol
LogP2.60
Rot. Bonds2

About 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol

5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol (PubChem CID 23049351) has the molecular formula C11H10ClFO and a molecular weight of 212.65 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol
PubChem CID23049351
Molecular FormulaC11H10ClFO
Molecular Weight212.65 g/mol
Exact Mass212.04
IUPAC Name5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol
SMILESOCCCC#Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO/c12-10-8-9(5-6-11(10)13)4-2-1-3-7-14/h5-6,8,14H,1,3,7H2
InChIKeyYVIGGHBQJHCZOJ-UHFFFAOYSA-N
XLogP2.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol (CID 23049351) is 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol is OCCCC#Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol?
The InChIKey is YVIGGHBQJHCZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO/c12-10-8-9(5-6-11(10)13)4-2-1-3-7-14/h5-6,8,14H,1,3,7H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol?
5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol has a molecular weight of 212.65 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)pent-4-yn-1-ol is sourced from PubChem (CID 23049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).