1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene

C28H45F — CID 18605267

IUPAC1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(CC(F)C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C28H45F/c1-3-5-6-8-23-9-15-25(16-10-23)26-17-13-24(14-18-26)21-28(29)27-19-11-22(7-4-2)12-20-27/h13-14,17-18,22-23,25,27-28H,3-12,15-16,19-21H2,1-2H3
InChIKeyPWGZGOOSSQGKKJ-UHFFFAOYSA-N
MW400.67 g/mol
LogP9.03
Rot. Bonds10

About 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene

1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene (PubChem CID 18605267) has the molecular formula C28H45F and a molecular weight of 400.67 g/mol. Its IUPAC name is 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene
PubChem CID18605267
Molecular FormulaC28H45F
Molecular Weight400.67 g/mol
Exact Mass400.35
IUPAC Name1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(CC(F)C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C28H45F/c1-3-5-6-8-23-9-15-25(16-10-23)26-17-13-24(14-18-26)21-28(29)27-19-11-22(7-4-2)12-20-27/h13-14,17-18,22-23,25,27-28H,3-12,15-16,19-21H2,1-2H3
InChIKeyPWGZGOOSSQGKKJ-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-cyclohexyl-4-(4-propylcyclohexyl)butyl]-4-(4-pentylcyclohexyl)benzene
CID 57252818
3-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-6-(4-pentylcyclohexyl)pyridazine
CID 18605319
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-(4-dodecylcyclohexyl)-4-[4-(2-methylpentyl)phenyl]benzene
CID 20539044
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
1-(4-decylcyclohexyl)-4-[4-(2-methylpentyl)phenyl]benzene
CID 20538885
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene (CID 18605267) is 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(CC(F)C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene?
The InChIKey is PWGZGOOSSQGKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F/c1-3-5-6-8-23-9-15-25(16-10-23)26-17-13-24(14-18-26)21-28(29)27-19-11-22(7-4-2)12-20-27/h13-14,17-18,22-23,25,27-28H,3-12,15-16,19-21H2,1-2H3.
What are the key properties of 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene?
1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene has a molecular weight of 400.67 g/mol, XLogP of 9.03, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-2-(4-propylcyclohexyl)ethyl]-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 18605267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).