2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene

C26H31F — CID 14365889

IUPAC2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C26H31F/c1-3-5-20-7-9-22(10-8-20)13-16-24-17-18-25(19-26(24)27)23-14-11-21(6-4-2)12-15-23/h7-10,17-19,21,23H,3-6,11-12,14-15H2,1-2H3
InChIKeyNBVMWEFUMLXGGK-UHFFFAOYSA-N
MW362.53 g/mol
LogP7.25
Rot. Bonds5

About 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene

2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 14365889) has the molecular formula C26H31F and a molecular weight of 362.53 g/mol. Its IUPAC name is 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID14365889
Molecular FormulaC26H31F
Molecular Weight362.53 g/mol
Exact Mass362.24
IUPAC Name2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C26H31F/c1-3-5-20-7-9-22(10-8-20)13-16-24-17-18-25(19-26(24)27)23-14-11-21(6-4-2)12-15-23/h7-10,17-19,21,23H,3-6,11-12,14-15H2,1-2H3
InChIKeyNBVMWEFUMLXGGK-UHFFFAOYSA-N
XLogP7.25
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 ≤ 57.25
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-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 58839853
5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile
CID 139761978
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
2-fluoro-1-iodo-4-(4-propylcyclohexyl)benzene
CID 18681375
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene (CID 14365889) is 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2F)cc1.
What is the InChIKey of 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is NBVMWEFUMLXGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F/c1-3-5-20-7-9-22(10-8-20)13-16-24-17-18-25(19-26(24)27)23-14-11-21(6-4-2)12-15-23/h7-10,17-19,21,23H,3-6,11-12,14-15H2,1-2H3.
What are the key properties of 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene?
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 362.53 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 14365889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).