2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene

C27H33F5 — CID 22437512

IUPAC2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
SMILESCCCCCCC1CCC(c2ccc(CCc3ccc(C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H33F5/c1-2-3-4-5-6-19-7-11-21(12-8-19)23-15-14-22(25(28)18-23)13-9-20-10-16-24(26(29)17-20)27(30,31)32/h10,14-19,21H,2-9,11-13H2,1H3
InChIKeySSJGYRQPJWSPMS-UHFFFAOYSA-N
MW452.55 g/mol
LogP9.01
Rot. Bonds9

About 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene

2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene (PubChem CID 22437512) has the molecular formula C27H33F5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
PubChem CID22437512
Molecular FormulaC27H33F5
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
SMILESCCCCCCC1CCC(c2ccc(CCc3ccc(C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H33F5/c1-2-3-4-5-6-19-7-11-21(12-8-19)23-15-14-22(25(28)18-23)13-9-20-10-16-24(26(29)17-20)27(30,31)32/h10,14-19,21H,2-9,11-13H2,1H3
InChIKeySSJGYRQPJWSPMS-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 59.01
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-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-propylcyclohexyl)naphthalene
CID 139873665
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
4-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 54726532
CID 22913817
CID 22913817
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 19366440
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139872861

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene (CID 22437512) is 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene is CCCCCCC1CCC(c2ccc(CCc3ccc(C(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene?
The InChIKey is SSJGYRQPJWSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5/c1-2-3-4-5-6-19-7-11-21(12-8-19)23-15-14-22(25(28)18-23)13-9-20-10-16-24(26(29)17-20)27(30,31)32/h10,14-19,21H,2-9,11-13H2,1H3.
What are the key properties of 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene?
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene has a molecular weight of 452.55 g/mol, XLogP of 9.01, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene is sourced from PubChem (CID 22437512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).