1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene

C29H27F7O2 — CID 134222816

IUPAC1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
SMILESCCOCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H27F7O2/c1-2-37-14-13-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22-11-12-23(27(33)26(22)32)29(35,36)38-21-15-24(30)28(34)25(31)16-21/h7-12,15-18H,2-6,13-14H2,1H3
InChIKeyLTVQPFPTOZDHTR-UHFFFAOYSA-N
MW540.52 g/mol
LogP8.88
Rot. Bonds9

About 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene (PubChem CID 134222816) has the molecular formula C29H27F7O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
PubChem CID134222816
Molecular FormulaC29H27F7O2
Molecular Weight540.52 g/mol
Exact Mass540.19
IUPAC Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
SMILESCCOCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H27F7O2/c1-2-37-14-13-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22-11-12-23(27(33)26(22)32)29(35,36)38-21-15-24(30)28(34)25(31)16-21/h7-12,15-18H,2-6,13-14H2,1H3
InChIKeyLTVQPFPTOZDHTR-UHFFFAOYSA-N
XLogP8.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59327907
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118592705
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490
5-[difluoro-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59329296
1-[[3,5-difluoro-4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]phenoxy]-difluoromethyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 129159302
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene (CID 134222816) is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene is CCOCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene?
The InChIKey is LTVQPFPTOZDHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7O2/c1-2-37-14-13-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22-11-12-23(27(33)26(22)32)29(35,36)38-21-15-24(30)28(34)25(31)16-21/h7-12,15-18H,2-6,13-14H2,1H3.
What are the key properties of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene?
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene has a molecular weight of 540.52 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 134222816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).