2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene

C26H29F5O — CID 173305887

IUPAC2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene
SMILESCCC1CCC(C2CCC(c3c(F)ccc(Oc4cc(F)c(F)c(F)c4)c3F)CC2)CC1
InChIInChI=1S/C26H29F5O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)24-20(27)11-12-23(26(24)31)32-19-13-21(28)25(30)22(29)14-19/h11-18H,2-10H2,1H3
InChIKeyJNLVSANEJUXEAR-UHFFFAOYSA-N
MW452.51 g/mol
LogP8.66
Rot. Bonds5

About 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene

2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene (PubChem CID 173305887) has the molecular formula C26H29F5O and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene
PubChem CID173305887
Molecular FormulaC26H29F5O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene
SMILESCCC1CCC(C2CCC(c3c(F)ccc(Oc4cc(F)c(F)c(F)c4)c3F)CC2)CC1
InChIInChI=1S/C26H29F5O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)24-20(27)11-12-23(26(24)31)32-19-13-21(28)25(30)22(29)14-19/h11-18H,2-10H2,1H3
InChIKeyJNLVSANEJUXEAR-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)-3-fluorophenoxy]-2,4-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173305630
2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene
CID 173305794
1,3-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-4-[4-(trifluoromethyl)phenoxy]benzene
CID 173305574
2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol
CID 178066806
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
CID 130256431
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593478
4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene
CID 22440925
(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54127263

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene (CID 173305887) is 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene is CCC1CCC(C2CCC(c3c(F)ccc(Oc4cc(F)c(F)c(F)c4)c3F)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene?
The InChIKey is JNLVSANEJUXEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)24-20(27)11-12-23(26(24)31)32-19-13-21(28)25(30)22(29)14-19/h11-18H,2-10H2,1H3.
What are the key properties of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene?
2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene has a molecular weight of 452.51 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene is sourced from PubChem (CID 173305887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).