1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol

C15H18FNO — CID 58233733

IUPAC1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(C#Cc2cccnc2F)CC1
InChIInChI=1S/C15H18FNO/c1-14(2)7-9-15(18,10-8-14)6-5-12-4-3-11-17-13(12)16/h3-4,11,18H,7-10H2,1-2H3
InChIKeyOLZLREKNUNVPKS-UHFFFAOYSA-N
MW247.31 g/mol
LogP2.90
Rot. Bonds

About 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol

1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 58233733) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID58233733
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(C#Cc2cccnc2F)CC1
InChIInChI=1S/C15H18FNO/c1-14(2)7-9-15(18,10-8-14)6-5-12-4-3-11-17-13(12)16/h3-4,11,18H,7-10H2,1-2H3
InChIKeyOLZLREKNUNVPKS-UHFFFAOYSA-N
XLogP2.90
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol (CID 58233733) is 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(C#Cc2cccnc2F)CC1.
What is the InChIKey of 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is OLZLREKNUNVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-14(2)7-9-15(18,10-8-14)6-5-12-4-3-11-17-13(12)16/h3-4,11,18H,7-10H2,1-2H3.
What are the key properties of 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol?
1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 247.31 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-3-pyridinyl)ethynyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 58233733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).