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

C14H14ClFO — CID 146002822

IUPAC1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2ccc(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H14ClFO/c15-12-10-11(4-5-13(12)16)6-9-14(17)7-2-1-3-8-14/h4-5,10,17H,1-3,7-8H2
InChIKeyJDRYSVNNYXAIJX-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.53
Rot. Bonds

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

1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol (PubChem CID 146002822) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol
PubChem CID146002822
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2ccc(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H14ClFO/c15-12-10-11(4-5-13(12)16)6-9-14(17)7-2-1-3-8-14/h4-5,10,17H,1-3,7-8H2
InChIKeyJDRYSVNNYXAIJX-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.53
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]cyclohexan-1-ol?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol (CID 146002822) is 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol is OC1(C#Cc2ccc(F)c(Cl)c2)CCCCC1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol?
The InChIKey is JDRYSVNNYXAIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c15-12-10-11(4-5-13(12)16)6-9-14(17)7-2-1-3-8-14/h4-5,10,17H,1-3,7-8H2.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol?
1-[2-(3-chloro-4-fluorophenyl)ethynyl]cyclohexan-1-ol has a molecular weight of 252.72 g/mol, XLogP of 3.53, 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]cyclohexan-1-ol is sourced from PubChem (CID 146002822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).