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

C27H23F7O2 — CID 134222832

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
SMILESCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C27H23F7O2/c1-35-14-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-21(28)25(22(29)11-19)27(33,34)36-20-12-23(30)26(32)24(31)13-20/h6-13,15-16H,2-5,14H2,1H3
InChIKeyVEKGNXQAKJTDHD-UHFFFAOYSA-N
MW512.47 g/mol
LogP8.10
Rot. Bonds7

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene (PubChem CID 134222832) has the molecular formula C27H23F7O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
PubChem CID134222832
Molecular FormulaC27H23F7O2
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
SMILESCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C27H23F7O2/c1-35-14-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-21(28)25(22(29)11-19)27(33,34)36-20-12-23(30)26(32)24(31)13-20/h6-13,15-16H,2-5,14H2,1H3
InChIKeyVEKGNXQAKJTDHD-UHFFFAOYSA-N
XLogP8.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
[4-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]cyclohexyl]methylsilane
CID 123233909
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
CID 59329824
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane
CID 118362241

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene (CID 134222832) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene is COCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene?
The InChIKey is VEKGNXQAKJTDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O2/c1-35-14-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-21(28)25(22(29)11-19)27(33,34)36-20-12-23(30)26(32)24(31)13-20/h6-13,15-16H,2-5,14H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene has a molecular weight of 512.47 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 134222832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).