1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene

C25H37F3O — CID 67932372

IUPAC1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene
SMILESCCCCC1CCC(C2(C(C)c3ccc(OC(F)F)cc3F)CCCCC2)CC1
InChIInChI=1S/C25H37F3O/c1-3-4-8-19-9-11-20(12-10-19)25(15-6-5-7-16-25)18(2)22-14-13-21(17-23(22)26)29-24(27)28/h13-14,17-20,24H,3-12,15-16H2,1-2H3
InChIKeySHMDRXFLRLOWJC-UHFFFAOYSA-N
MW410.56 g/mol
LogP8.48
Rot. Bonds8

About 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene

1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene (PubChem CID 67932372) has the molecular formula C25H37F3O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene
PubChem CID67932372
Molecular FormulaC25H37F3O
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene
SMILESCCCCC1CCC(C2(C(C)c3ccc(OC(F)F)cc3F)CCCCC2)CC1
InChIInChI=1S/C25H37F3O/c1-3-4-8-19-9-11-20(12-10-19)25(15-6-5-7-16-25)18(2)22-14-13-21(17-23(22)26)29-24(27)28/h13-14,17-20,24H,3-12,15-16H2,1-2H3
InChIKeySHMDRXFLRLOWJC-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
1-(difluoromethoxy)-4-[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]benzene
CID 67785014
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene
CID 139748543
1-(1-fluoroethyl)-1-(4-propylcyclohexyl)cyclohexane
CID 173391449
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(1R)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethanol
CID 107720298
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
1-ethoxy-2,3-difluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzene
CID 70397972
1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
CID 67677660

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene?
The IUPAC name of 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene (CID 67932372) is 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene.
What is the SMILES notation for 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene?
The canonical SMILES for 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene is CCCCC1CCC(C2(C(C)c3ccc(OC(F)F)cc3F)CCCCC2)CC1.
What is the InChIKey of 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene?
The InChIKey is SHMDRXFLRLOWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O/c1-3-4-8-19-9-11-20(12-10-19)25(15-6-5-7-16-25)18(2)22-14-13-21(17-23(22)26)29-24(27)28/h13-14,17-20,24H,3-12,15-16H2,1-2H3.
What are the key properties of 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene?
1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene has a molecular weight of 410.56 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene is sourced from PubChem (CID 67932372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).