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

C25H27F — CID 19984698

IUPAC1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCCCC1CC=C(C#Cc2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H27F/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(26)19-17-24/h8,12-20H,2-7,9H2,1H3
InChIKeyKGXGSKATNSLHIG-UHFFFAOYSA-N
MW346.49 g/mol
LogP7.15
Rot. Bonds5

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

1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene (PubChem CID 19984698) has the molecular formula C25H27F and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
PubChem CID19984698
Molecular FormulaC25H27F
Molecular Weight346.49 g/mol
Exact Mass346.21
IUPAC Name1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCCCC1CC=C(C#Cc2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H27F/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(26)19-17-24/h8,12-20H,2-7,9H2,1H3
InChIKeyKGXGSKATNSLHIG-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
CID 19983727
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 158916284
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984601
4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene (CID 19984698) is 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene is CCCCCC1CC=C(C#Cc2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The InChIKey is KGXGSKATNSLHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(26)19-17-24/h8,12-20H,2-7,9H2,1H3.
What are the key properties of 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene has a molecular weight of 346.49 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene is sourced from PubChem (CID 19984698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).