2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene

C34H43F5 — CID 123987022

IUPAC2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(C4CCC(C(F)=CC(F)(F)F)CC4)CC3)c(F)c2)cc1
InChIInChI=1S/C34H43F5/c1-2-3-4-5-24-6-13-28(14-7-24)31-21-20-29(32(35)22-31)15-10-25-8-11-26(12-9-25)27-16-18-30(19-17-27)33(36)23-34(37,38)39/h6-7,13-14,20-23,25-27,30H,2-5,8-12,15-19H2,1H3
InChIKeyGSRNWAMYWWJHTJ-UHFFFAOYSA-N
MW546.71 g/mol
LogP11.19
Rot. Bonds10

About 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene

2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 123987022) has the molecular formula C34H43F5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
PubChem CID123987022
Molecular FormulaC34H43F5
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Name2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(C4CCC(C(F)=CC(F)(F)F)CC4)CC3)c(F)c2)cc1
InChIInChI=1S/C34H43F5/c1-2-3-4-5-24-6-13-28(14-7-24)31-21-20-29(32(35)22-31)15-10-25-8-11-26(12-9-25)27-16-18-30(19-17-27)33(36)23-34(37,38)39/h6-7,13-14,20-23,25-27,30H,2-5,8-12,15-19H2,1H3
InChIKeyGSRNWAMYWWJHTJ-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 511.19
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

2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
1-(4-pentylcyclohexyl)-4-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 123873096
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
CID 70820995
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene (CID 123987022) is 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene is CCCCCc1ccc(-c2ccc(CCC3CCC(C4CCC(C(F)=CC(F)(F)F)CC4)CC3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?
The InChIKey is GSRNWAMYWWJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F5/c1-2-3-4-5-24-6-13-28(14-7-24)31-21-20-29(32(35)22-31)15-10-25-8-11-26(12-9-25)27-16-18-30(19-17-27)33(36)23-34(37,38)39/h6-7,13-14,20-23,25-27,30H,2-5,8-12,15-19H2,1H3.
What are the key properties of 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?
2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 546.71 g/mol, XLogP of 11.19, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-pentylphenyl)-1-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 123987022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).