4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene

C23H33F3O — CID 139604059

IUPAC4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
SMILESCCCC1CCC([C@H]2CC[C@H](c3ccc(OCC)c(F)c3)CC2(F)F)CC1
InChIInChI=1S/C23H33F3O/c1-3-5-16-6-8-17(9-7-16)20-12-10-19(15-23(20,25)26)18-11-13-22(27-4-2)21(24)14-18/h11,13-14,16-17,19-20H,3-10,12,15H2,1-2H3/t16?,17?,19-,20+/m0/s1
InChIKeyZQSRVLLBCKZLNT-ZYKFHVCXSA-N
MW382.51 g/mol
LogP7.35
Rot. Bonds6

About 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene

4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene (PubChem CID 139604059) has the molecular formula C23H33F3O and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene.

Molecular Properties

Compound Name4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
PubChem CID139604059
Molecular FormulaC23H33F3O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
SMILESCCCC1CCC([C@H]2CC[C@H](c3ccc(OCC)c(F)c3)CC2(F)F)CC1
InChIInChI=1S/C23H33F3O/c1-3-5-16-6-8-17(9-7-16)20-12-10-19(15-23(20,25)26)18-11-13-22(27-4-2)21(24)14-18/h11,13-14,16-17,19-20H,3-10,12,15H2,1-2H3/t16?,17?,19-,20+/m0/s1
InChIKeyZQSRVLLBCKZLNT-ZYKFHVCXSA-N
XLogP7.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene with MolForge

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Related Compounds

4-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
CID 139604058
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 130261244
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 130352162
1-ethoxy-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 130261604
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
1-ethoxy-4-[4-[4-(ethoxymethyl)-2,2-difluorocyclohexyl]cyclohexyl]benzene
CID 130352171

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene?
The IUPAC name of 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene (CID 139604059) is 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene.
What is the SMILES notation for 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene?
The canonical SMILES for 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene is CCCC1CCC([C@H]2CC[C@H](c3ccc(OCC)c(F)c3)CC2(F)F)CC1.
What is the InChIKey of 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene?
The InChIKey is ZQSRVLLBCKZLNT-ZYKFHVCXSA-N. The full InChI is InChI=1S/C23H33F3O/c1-3-5-16-6-8-17(9-7-16)20-12-10-19(15-23(20,25)26)18-11-13-22(27-4-2)21(24)14-18/h11,13-14,16-17,19-20H,3-10,12,15H2,1-2H3/t16?,17?,19-,20+/m0/s1.
What are the key properties of 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene?
4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene has a molecular weight of 382.51 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene is sourced from PubChem (CID 139604059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).