1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene

C26H31F — CID 19984920

IUPAC1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc(CC)cc3)CC2)cc1F
InChIInChI=1S/C26H31F/c1-3-5-6-25-18-13-22(19-26(25)27)8-7-21-11-16-24(17-12-21)23-14-9-20(4-2)10-15-23/h9-10,13-15,18-19,21,24H,3-6,11-12,16-17H2,1-2H3
InChIKeyIXIPOQCTQRFQHZ-UHFFFAOYSA-N
MW362.53 g/mol
LogP7.06
Rot. Bonds5

About 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene

1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene (PubChem CID 19984920) has the molecular formula C26H31F and a molecular weight of 362.53 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
PubChem CID19984920
Molecular FormulaC26H31F
Molecular Weight362.53 g/mol
Exact Mass362.24
IUPAC Name1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc(CC)cc3)CC2)cc1F
InChIInChI=1S/C26H31F/c1-3-5-6-25-18-13-22(19-26(25)27)8-7-21-11-16-24(17-12-21)23-14-9-20(4-2)10-15-23/h9-10,13-15,18-19,21,24H,3-6,11-12,16-17H2,1-2H3
InChIKeyIXIPOQCTQRFQHZ-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
CID 19983677
6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847298
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-ethyl-4-[4-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]phenyl]benzene
CID 161210190
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
1-ethoxy-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]benzene
CID 19984146

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene (CID 19984920) is 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene is CCCCc1ccc(C#CC2CCC(c3ccc(CC)cc3)CC2)cc1F.
What is the InChIKey of 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene?
The InChIKey is IXIPOQCTQRFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F/c1-3-5-6-25-18-13-22(19-26(25)27)8-7-21-11-16-24(17-12-21)23-14-9-20(4-2)10-15-23/h9-10,13-15,18-19,21,24H,3-6,11-12,16-17H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene?
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene has a molecular weight of 362.53 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene is sourced from PubChem (CID 19984920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).