5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C27H25F5O — CID 118136060

IUPAC5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C27H25F5O/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)27(31,32)33-23-15-24(28)26(30)25(29)16-23/h7-18H,2-6H2,1H3
InChIKeyNRAMHQWPPBWQKI-UHFFFAOYSA-N
MW460.49 g/mol
LogP8.58
Rot. Bonds6

About 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 118136060) has the molecular formula C27H25F5O and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID118136060
Molecular FormulaC27H25F5O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C27H25F5O/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)27(31,32)33-23-15-24(28)26(30)25(29)16-23/h7-18H,2-6H2,1H3
InChIKeyNRAMHQWPPBWQKI-UHFFFAOYSA-N
XLogP8.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 58.58
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

5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 59048966
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 118136060) is 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is NRAMHQWPPBWQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)27(31,32)33-23-15-24(28)26(30)25(29)16-23/h7-18H,2-6H2,1H3.
What are the key properties of 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 460.49 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 118136060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).