1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene

C21H21FO — CID 23391107

IUPAC1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H21FO/c1-23-21-14-10-19(11-15-21)18-8-4-16(5-9-18)2-3-17-6-12-20(22)13-7-17/h4-9,12-13,19,21H,10-11,14-15H2,1H3
InChIKeyJSCMHRXYKCCTJT-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.90
Rot. Bonds2

About 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene

1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene (PubChem CID 23391107) has the molecular formula C21H21FO and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene
PubChem CID23391107
Molecular FormulaC21H21FO
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H21FO/c1-23-21-14-10-19(11-15-21)18-8-4-16(5-9-18)2-3-17-6-12-20(22)13-7-17/h4-9,12-13,19,21H,10-11,14-15H2,1H3
InChIKeyJSCMHRXYKCCTJT-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
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-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene (CID 23391107) is 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene is COC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is JSCMHRXYKCCTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO/c1-23-21-14-10-19(11-15-21)18-8-4-16(5-9-18)2-3-17-6-12-20(22)13-7-17/h4-9,12-13,19,21H,10-11,14-15H2,1H3.
What are the key properties of 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene?
1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 308.40 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-(4-methoxycyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 23391107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).