3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol

C15H17FO2 — CID 81325582

IUPAC3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OC2CCCCC2)c1
InChIInChI=1S/C15H17FO2/c16-13-9-12(5-4-8-17)10-15(11-13)18-14-6-2-1-3-7-14/h9-11,14,17H,1-3,6-8H2
InChIKeyTXBNSYOYMPMJLI-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.88
Rot. Bonds2

About 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol

3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol (PubChem CID 81325582) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol
PubChem CID81325582
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OC2CCCCC2)c1
InChIInChI=1S/C15H17FO2/c16-13-9-12(5-4-8-17)10-15(11-13)18-14-6-2-1-3-7-14/h9-11,14,17H,1-3,6-8H2
InChIKeyTXBNSYOYMPMJLI-UHFFFAOYSA-N
XLogP2.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol (CID 81325582) is 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol is OCC#Cc1cc(F)cc(OC2CCCCC2)c1.
What is the InChIKey of 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is TXBNSYOYMPMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c16-13-9-12(5-4-8-17)10-15(11-13)18-14-6-2-1-3-7-14/h9-11,14,17H,1-3,6-8H2.
What are the key properties of 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol?
3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 248.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyloxy-5-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 81325582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).