1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene

C29H29F5O2 — CID 22440352

IUPAC1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H29F5O2/c1-2-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-18-26(30)27(31)28(25)35-23-13-15-24(16-14-23)36-29(32,33)34/h9-20H,2-8H2,1H3
InChIKeyHUEGLCDAXAQZRU-UHFFFAOYSA-N
MW504.54 g/mol
LogP9.79
Rot. Bonds8

About 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene

1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene (PubChem CID 22440352) has the molecular formula C29H29F5O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
PubChem CID22440352
Molecular FormulaC29H29F5O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H29F5O2/c1-2-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-18-26(30)27(31)28(25)35-23-13-15-24(16-14-23)36-29(32,33)34/h9-20H,2-8H2,1H3
InChIKeyHUEGLCDAXAQZRU-UHFFFAOYSA-N
XLogP9.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene
CID 67595250
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19103772
1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene
CID 22941351
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene (CID 22440352) is 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene is CCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3Oc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene?
The InChIKey is HUEGLCDAXAQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O2/c1-2-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-18-26(30)27(31)28(25)35-23-13-15-24(16-14-23)36-29(32,33)34/h9-20H,2-8H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene?
1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene has a molecular weight of 504.54 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene is sourced from PubChem (CID 22440352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).