1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol

C13H12ClFO — CID 130055853

IUPAC1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol
SMILESOC1(C#Cc2ccc(F)c(Cl)c2)CCCC1
InChIInChI=1S/C13H12ClFO/c14-11-9-10(3-4-12(11)15)5-8-13(16)6-1-2-7-13/h3-4,9,16H,1-2,6-7H2
InChIKeyALVFRZBVOISDHC-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.14
Rot. Bonds

About 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol

1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol (PubChem CID 130055853) has the molecular formula C13H12ClFO and a molecular weight of 238.69 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol
PubChem CID130055853
Molecular FormulaC13H12ClFO
Molecular Weight238.69 g/mol
Exact Mass238.06
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol
SMILESOC1(C#Cc2ccc(F)c(Cl)c2)CCCC1
InChIInChI=1S/C13H12ClFO/c14-11-9-10(3-4-12(11)15)5-8-13(16)6-1-2-7-13/h3-4,9,16H,1-2,6-7H2
InChIKeyALVFRZBVOISDHC-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol (CID 130055853) is 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol is OC1(C#Cc2ccc(F)c(Cl)c2)CCCC1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol?
The InChIKey is ALVFRZBVOISDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO/c14-11-9-10(3-4-12(11)15)5-8-13(16)6-1-2-7-13/h3-4,9,16H,1-2,6-7H2.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol?
1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol has a molecular weight of 238.69 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 130055853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).